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  1. Neratinib (HKI-272), Receptor protein-tyrosine kinase erbB-4 inhibitor
    Cas#: 698387-09-6        Compound CID:  9915743
    Formula:  C30H29ClN6O3        Molecular Weight: 557.04
    IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
    SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C
    InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
    InChI: InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
    Synonyms: EC 244-343-6 | N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but...
  2. Vandetanib, Epidermal growth factor receptor inhibitor
    Cas#: 443913-73-3        Compound CID:  3081361
    Formula:  C22H24BrFN4O2        Molecular Weight: 475.36
    IUPAC Name: N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
    SMILES: CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC
    InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
    InChI: InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
    Synonyms: ZD6474 | N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinamine | N-(4-Bromo-2-fl...
  3. LDK378, NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)
    Cas#: 1032900-25-6        Compound CID:  57379345
    Formula:  C28H36ClN5O3S        Molecular Weight: 558.14
    IUPAC Name: 5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
    SMILES: CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
    InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
    InChI: InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
    Synonyms: K418KG2GET | 5-chloro-2-N-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-4-N-[2-(propane-2-sulfonyl)phenyl]py...
  4. Dasatinib, Bcr/Abl fusion protein
    Cas#: 302962-49-8        Compound CID:  3062316
    Formula:  C22H26ClN7O2S        Molecular Weight: 488.01
    IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
    SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
    InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
    InChI: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
    Synonyms: BMS 354825 | AR-270/43507994 | Dasatinib (JAN/INN) | HMS3744C11 | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHY...
  5. Ibrutinib (PCI-32765), Tyrosine-protein kinase BTK inhibitor
    Cas#: 936563-96-1        Compound CID:  24821094
    Formula:  C25H24N6O2        Molecular Weight: 440.5
    IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
    SMILES: C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
    InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
    InChI: InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
    Synonyms: PCI32765 | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one | 1...
  6. Icotinib, Epidermal growth factor receptor erbB1 inhibitor
    Cas#: 610798-31-7        Compound CID:  22024915
    Formula:  C22H21N3O4        Molecular Weight: 391.42
    IUPAC Name: N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
    SMILES: C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4
    InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
    InChI: InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)
    Synonyms: N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine | Q1...
  7. Sorafenib, Inhibitor of B-Raf proto-oncogene; serine/threonine kinase;Inhibitor of cyclin dependent kinase 19;Inhibitor of cyclin dependent kinase 8;Inhibitor of discoidin domain receptor tyrosine kinase 2;Inhibitor of fibroblast growth factor receptor 1;Inhibitor o
    Cas#: 284461-73-0        Compound CID:  216239
    Formula:  C21H16ClF3N4O3        Molecular Weight: 464.83
    IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
    SMILES: CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
    InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
    InChI: InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
    Synonyms: 4(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide | SCHEMBL8218 | L01X...
  8. Erlotinib, Inhibitor of epidermal growth factor receptor;Inhibitor of OATP2B1
    Cas#: 183321-74-6        Compound CID:  176870
    Formula:  C22H23N3O4        Molecular Weight: 393.44
    IUPAC Name: N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
    SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC
    InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
    InChI: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
    Synonyms: R 1415 | Kinome_3317 | n-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine monohydrochloride | Tox21_30121...
  9. Sunitinib, Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of fms related receptor tyrosine kinase 4;Inhibitor of kinase insert domain receptor;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;I
    Cas#: 557795-19-4        Compound CID:  5329102
    Formula:  C22H27FN4O2        Molecular Weight: 398.47
    IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
    SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
    InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
    InChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
    Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...
  10. Acalabrutinib (ACP-196), Tyrosine-protein kinase BTK inhibitor
    Cas#: 1420477-60-6        Compound CID:  71226662
    Formula:  C26H23N7O2        Molecular Weight: 465.51
    IUPAC Name: 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
    SMILES: CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5
    InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
    InChI: InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1
    Synonyms: BDBM50175583 | Benzamide, 4-[8-amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-py...
  11. Bosutinib (SKI-606), Tyrosine-protein kinase Lyn inhibitor
    Cas#: 380843-75-4        Compound CID:  5328940
    Formula:  C26H29Cl2N5O3        Molecular Weight: 530.45
    IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
    SMILES: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC
    InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
    InChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
    Synonyms: SKI-606 | WAY-173606 | Bosutinib,SKI-606 | BSPBio_001023 | NCGC00241107-03 | NSC799367 | NSC-799367 | 4-(2,4-Dichloro...
  12. Brigatinib, Epidermal growth factor receptor erbB1 inhibitor
    Cas#: 1197953-54-0        Compound CID:  68165256
    Formula:  C29H39ClN7O2P        Molecular Weight: 584.09
    IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
    SMILES: CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC
    InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
    InChI: InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
    Synonyms: 1197953-54-0 | NCGC00483924-01 | (2-((5-chloro-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino...
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