Antimalarial ligands
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AQ-13Cas#: 32571-49-6 Compound CID: 3805581IUPAC Name: N-(7-chloroquinolin-4-yl)-N',N'-diethylpropane-1,3-diamineSMILES: CCN(CC)CCCNC1=C2C=CC(=CC2=NC=C1)ClInChIKey: NCPLTAGJJVCHOW-UHFFFAOYSA-NInChI: InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19)Synonyms: AQ-13 free base|AQ-13|32571-49-6|UNII-4K7VT5621X|Ro 47-0543|4K7VT5621X|SN 9854|CHEMBL144037|SCHEMBL1147366|AQ-13 (2HC...
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AN13762IUPAC Name: 1-{5-[(1-hydroxy-7-methyl-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl}-3-methylazetidin-3-olSMILES: O=C(c1cnc(cn1)Oc1ccc2c(c1C)B(O)OC2)N1CC(C1)(C)OInChIKey: VNWPYEKDGLKRAV-UHFFFAOYSA-NInChI: InChI=1S/C17H18BN3O5/c1-10-13(4-3-11-7-25-18(24)15(10)11)26-14-6-19-12(5-20-14)16(22)21-8-17(2,23)9-21/h3-6,23-24H,7-9H2,1-2H3Synonyms: AN762
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AN3661, Plasmodium falciparum cleavage and polyadenylation specificity factor subunit 3Cas#: 1268335-33-6 Compound CID: 50898347IUPAC Name: 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acidSMILES: OC(=O)CCc1cccc2c1B(O)OC2InChIKey: CEVOKIPNIZQANN-UHFFFAOYSA-NInChI: InChI=1S/C10H11BO4/c12-9(13)5-4-7-2-1-3-8-6-15-11(14)10(7)8/h1-3,14H,4-6H2,(H,12,13)Synonyms: D79971 | HY-128204 | 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid | 1268335-33-6 | TQ0120 | 3-(1-hydroxy-1,3-...
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BCH070IUPAC Name: 2-(4-chlorophenyl)-N-[4-(phenoxy)phenyl]quinazolin-4-amineSMILES: Clc1ccc(cc1)c1nc(Nc2ccc(cc2)Oc2ccccc2)c2c(n1)cccc2InChIKey: VKLMWXASUNVKHV-UHFFFAOYSA-NInChI: InChI=1S/C26H18ClN3O/c27-19-12-10-18(11-13-19)25-29-24-9-5-4-8-23(24)26(30-25)28-20-14-16-22(17-15-20)31-21-6-2-1-3-7-21/h1-17H,(H,28,29,30)
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BRD7929Cas#: 1771650-41-9 Compound CID: 118065266IUPAC Name: (8R,9S,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamideSMILES: COc1ccc(cc1)NC(=O)N1CCCCN2[C@@H](C1)[C@H]([C@H]2CN(C)C)c1ccc(cc1)C#Cc1ccccc1InChIKey: VKRCTZCBMKVHCK-RTOKGZNSSA-NInChI: InChI=1S/C33H38N4O2/c1-35(2)23-30-32(27-15-13-26(14-16-27)12-11-25-9-5-4-6-10-25)31-24-36(21-7-8-22-37(30)31)33(38)34-28-17-19-29(39-3)20-18-28/h4-6,9-10,13-20,30-32H,7-8,21-24H2,1-3H3,(H,34,38)/t30-,31+,32+/m1/s1
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BRD3444IUPAC Name: (8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamideSMILES: OC[C@H]1N2CCCCN(C[C@H]2[C@H]1c1ccc(cc1)C#Cc1ccccc1)C(=O)Nc1ccc(cc1)OCInChIKey: OJOYTIQMDFICSJ-FRXPANAUSA-NInChI: InChI=1S/C31H33N3O3/c1-37-27-17-15-26(16-18-27)32-31(36)33-19-5-6-20-34-28(21-33)30(29(34)22-35)25-13-11-24(12-14-25)10-9-23-7-3-2-4-8-23/h2-4,7-8,11-18,28-30,35H,5-6,19-22H2,1H3,(H,32,36)/t28-,29+,30+/m0/s1
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BRD9185, Inhibitor of dihydroorotate dehydrogenase (quinone)Cas#: 2057420-29-6 Compound CID: 121596187IUPAC Name: (2S,3S,4S)-3-[4-[3,4-bis(trifluoromethyl)phenyl]phenyl]-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamideSMILES: CCCNC(=O)N1C(C(C1C#N)C2=CC=C(C=C2)C3=CC(=C(C=C3)C(F)(F)F)C(F)(F)F)COInChIKey: FYPZBZFXJUJJRA-AQNXPRMDSA-NInChI: InChI=1S/C23H21F6N3O2/c1-2-9-31-21(34)32-18(11-30)20(19(32)12-33)14-5-3-13(4-6-14)15-7-8-16(22(24,25)26)17(10-15)23(27,28)29/h3-8,10,18-20,33H,2,9,12H2,1H3,(H,31,34)/t18-,19-,20+/m1/s1Synonyms: compound 27
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CHMFL-PI4K-127, Plasmodium falciparum phosphatidylinositol 4-kinase betaIUPAC Name: 6'-chloro-N-methyl-5'-(phenylsulfonamido)-[3,3'-bipyridine]-5-carboxamideSMILES: CNC(=O)c1cncc(c1)c1cnc(c(c1)NS(=O)(=O)c1ccccc1)ClInChIKey: IHWSJFBJORCEAK-UHFFFAOYSA-NInChI: InChI=1S/C18H15ClN4O3S/c1-20-18(24)14-7-12(9-21-10-14)13-8-16(17(19)22-11-13)23-27(25,26)15-5-3-2-4-6-15/h2-11,23H,1H3,(H,20,24)
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CJ-15,801IUPAC Name: (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acidSMILES: OCC([C@H](C(=O)N/C=C/C(=O)O)O)(C)CInChIKey: HWKKTJQAKVPKTK-SDLBARTOSA-NInChI: InChI=1S/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h3-4,7,11,14H,5H2,1-2H3,(H,10,15)(H,12,13)/b4-3+/t7-/m0/s1Synonyms: CJ-15801
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DSM502, Plasmodium falciparum dihydroorotate dehydrogenaseCas#: 2426616-55-7Formula: C16H16F3N3O Molecular Weight: 323.31SMILES: O=C(C1=C(C)C(CC2=CC=C(C(F)(F)F)N=C2)=CN1)NC3CC3Synonyms: N-cyclopropyl-3-methyl-4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1H-pyrrole-2-carboxamide
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DSM705, Inhibitor of dihydroorotate dehydrogenase (quinone);Plasmodium falciparum dihydroorotate dehydrogenaseCas#: 2653225-38-6(free)Formula: C19H19F3N6O(free) Molecular Weight: 404.39(free)Synonyms: compound 79
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DSM421, Inhibitor of dihydroorotate dehydrogenase (quinone);Plasmodium falciparum dihydroorotate dehydrogenaseIUPAC Name: 2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amineSMILES: Cc1cc(Nc2ccc(nc2)C(F)(F)F)n2c(n1)nc(n2)C(F)(F)CInChIKey: HDLFZCDEGAWEFX-UHFFFAOYSA-NInChI: InChI=1S/C14H11F5N6/c1-7-5-10(22-8-3-4-9(20-6-8)14(17,18)19)25-12(21-7)23-11(24-25)13(2,15)16/h3-6,22H,1-2H3
