Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5971)
Drug Name
Alvespimycin hydrochloride
Synonyms
Alvespimycin hydrochloride (USAN); 17-DMAG; 17-Desmethoxy-17-N,N-dimethylaminoethylamino-geldanamycin, HCl; 17-N,N-Dimethylaminoethylamino-17-demethoxy-geldanamycin, HCl; 17DMAG; 17DMAG, Alvespimycin, KOS-1022, NSC 707545, 17-DMAG
Indication Mantle cell lymphoma [ICD11: 2A85] Phase 1 [1]
Ovarian cancer [ICD11: ICD11: 2C73] Phase 1 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 653.2 Topological Polar Surface Area 170
Heavy Atom Count 45 Rotatable Bond Count 8
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
9852573
CAS Number
467214-21-7
TTD Drug ID
D03LRU
Formula
C32H49ClN4O8
Canonical SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\\C)C)O)OC.Cl
InChI
InChI=1S/C32H48N4O8.ClH/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8;/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40);1H/b11-9-,19-10+,21-16+;/t18-,20+,25+,26+,28-,30+;/m1./s1
InChIKey
DFSYBWLNYPEFJK-IHLRWNDRSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
17-DMAG M1 DM015623
10153393
Oxidation - Hydroxylation 1 [3]
17-DMAG M2 DM016521
118753147
Oxidation - Hydroxylation 1 [3]
17-DMAG M3 DM016522
118753148
Oxidation - Demethylation 1 [3]
17-DMAG M4 DM016523
118753149
Oxidation - Demethylation 1 [3]
17-DMAG M5 DM016528
118753254
Unclear - Unclear 2 [3]
17-DMAG M6 DM016529
118753267
Oxidation - Hydroxylation 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009779 Alvespimycin hydrochloride 17-DMAG M2 Oxidation - Hydroxylation CYP3A4 ... [3]
MR009782 Alvespimycin hydrochloride 17-DMAG M1 Oxidation - Hydroxylation CYP3A4 ... [3]
MR009783 Alvespimycin hydrochloride 17-DMAG M3 Oxidation - Demethylation CYP3A4 ... [3]
MR009784 Alvespimycin hydrochloride 17-DMAG M4 Oxidation - Demethylation CYP3A4 ... [3]
MR009780 17-DMAG M2 17-DMAG M5 Unclear - Unclear Unclear [3]
MR009781 17-DMAG M2 17-DMAG M6 Oxidation - Hydroxylation CYP3A4 ... [3]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[3]
Cytochrome P450 2A6 (CYP2A6) DME0005 Homo sapiens
CP2A6_HUMAN
1.14.14.1
[3]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[3]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[3]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[3]
⏷ Show the Full List of 7  DME(s)
References
1 ClinicalTrials.gov (NCT00089271) 17-DMAG in Treating Patients With Metastatic or Unresectable Solid Tumors or Lymphomas. U.S. National Institutes of Health.
2 ClinicalTrials.gov (NCT00089271) 17-DMAG in Treating Patients With Metastatic or Unresectable Solid Tumors or Lymphomas. U.S. National Institutes of Health.
3 In vitro metabolism of 17-(dimethylaminoethylamino)-17-demethoxygeldanamycin in human liver microsomes

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.