Metabolites

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  1. Pemetrexed, Inhibitor of dihydrofolate reductase;Inhibitor of phosphoribosylglycinamide formyltransferase; phosphoribosylglycinamide synthetase; phosphoribosylaminoimidazole synthetase;Inhibitor of thymidylate synthetase
    Cas#: 137281-23-3        Compound CID:  135410875
    Formula:  C20H21N5O6        Molecular Weight: 427.41
    IUPAC Name: (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
    SMILES: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O
    InChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
    InChI: InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
    Synonyms: GTPL5443 | N-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-glutamic acid...
  2. Pralatrexate, Dihydrofolate reductase inhibitor
    Cas#: 146464-95-1        Compound CID:  148121
    Formula:  C23H23N7O5        Molecular Weight: 477.47
    IUPAC Name: (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
    SMILES: C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
    InChIKey: OGSBUKJUDHAQEA-WMCAAGNKSA-N
    InChI: InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1
    Synonyms: (2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid | CHEBI:39196 | (2S)-2-((4-...
  3. L-Noradrenaline, Agonist of α 1A-adrenoceptor;Agonist of α 1B-adrenoceptor;Agonist of α 1D-adrenoceptor;Agonist of α 2A-adrenoceptor;Agonist of α 2B-adrenoceptor;Agonist of α 2C-adrenoceptor;Agonist of β 1-adrenoceptor;Agonist of β 2-adrenoceptor;Agonist of β 3-adrenocept
    Cas#: 51-41-2        Compound CID:  439260
    Formula:  C8H11NO3        Molecular Weight: 169.18
    IUPAC Name: 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
    SMILES: C1=CC(=C(C=C1C(CN)O)O)O
    InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
    InChI: InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
    Synonyms: (-)-Noradrec | Nor adrenalin | NOREPINEPHRINE [INN] | Sympathin E | NORADRENALINE [JAN] | NOREPINEPHRINE (USP IMPURIT...
  4. Raltitrexed, Thymidylate synthase inhibitor
    Cas#: 112887-68-0        Compound CID:  135400182
    Formula:  C21H22N4O6S        Molecular Weight: 458.49
    IUPAC Name: (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
    SMILES: CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1
    InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-N
    InChI: InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
    Synonyms: N-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)carbonyl]-L-glutamic acid | RALTI...
  5. L-Adrenaline, Adrenergic receptor agonist
    Cas#: 51-43-4        Compound CID:  5816
    Formula:  C9H13NO3        Molecular Weight: 183.20
    IUPAC Name: 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
    SMILES: CNCC(C1=CC(=C(C=C1)O)O)O
    InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
    InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
    Synonyms: Primatene Mist | l-Adrenaline | (-)-Epinephrine | adrenaline | Epinefrina | Renoform | Adrenalin | Epirenan | Adrenal...
  6. L-Noradrenaline, Agonist of α 1A-adrenoceptor;Agonist of α 1B-adrenoceptor;Agonist of α 1D-adrenoceptor;Agonist of α 2A-adrenoceptor;Agonist of α 2B-adrenoceptor;Agonist of α 2C-adrenoceptor;Agonist of β 1-adrenoceptor;Agonist of β 2-adrenoceptor;Agonist of β 3-adrenocept
    Cas#: 51-41-2        Compound CID:  439260
    Formula:  C8H11NO3        Molecular Weight: 169.18
    IUPAC Name: 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
    SMILES: C1=CC(=C(C=C1C(CN)O)O)O
    InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
    InChI: InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
    Synonyms: norepinephrine|noradrenaline|L-Noradrenaline|51-41-2|Levarterenol|Arterenol|(R)-Noradrenaline|Levophed|(-)-Norepineph...
  7. D-(+)-Epinephrine, Agonist of α 1A-adrenoceptor;Agonist of α 1B-adrenoceptor;Agonist of α 1D-adrenoceptor
    Cas#: 150-05-0        Compound CID:  247704
    Formula:  C9H13NO3        Molecular Weight: 183.2
    IUPAC Name: 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
    SMILES: CNCC(C1=CC(=C(C=C1)O)O)O
    InChIKey: UCTWMZQNUQWSLP-SECBINFHSA-N
    InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
    Synonyms: (S)-4-(1-Hydroxy-2-(methylamino)ethyl)pyrocatechol | BENZYL ALCOHOL, 3,4-DIHYDROXY-.ALPHA.-((METHYLAMINO)METHYL)-, (+...
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