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

General Information of Drug (ID: DR1309)
Drug Name
Y-100032
Synonyms
Aplidine; Dehydrodidemnin B; Dihydrodidemnin B; Plitidepsin (INN); Plitidepsin [INN:BAN]; Y-100032; Y76ID234HW; Z-3094; aplidin; plitidepsin; plitidepsina; plitidepsine; plitidepsium; 137219-37-5; 2-9-Didemnin B, 2-(1-(1,2-dioxopropyl)-L-proline)-; CHEBI:90205; CHEMBL451930; D11032; DB04977; Didemnin A, N-(1-(1,2-dioxopropyl)-L-prolyl)-; SCHEMBL13413427; UNII-Y76ID234HW; Plitidepsin
Indication Multiple myeloma [ICD11: 2A83] Phase 3 []
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1110.3 Topological Polar Surface Area 285
Heavy Atom Count 79 Rotatable Bond Count 15
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 15
Cross-matching ID
PubChem CID
9812534
PubChem SID
14890277 ; 14914787 ; 24117837 ; 44848515 ; 78614966 ; 103619307 ; 141485479 ; 162220249 ; 179117115 ; 184811958 ; 238410102 ; 242940324
ChEBI ID
CHEBI:90205
CAS Number
137219-37-5
TTD Drug ID
D07QJK
Formula
C57H87N7O15
Canonical SMILES
CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(=O)C)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O
InChI
1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1
InChIKey
UUSZLLQJYRSZIS-LXNNNBEUSA-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
Apli-da DM006032 N. A. Oxidation - C-dealkylation 1 [1]
Apli-dm DM006035 N. A. Oxidation - C-dealkylation 1 [1]
Apli-h DM006034 N. A. Oxidation - Hydrolyzationn 1 [1]
Unclear DM009999 N. A. Unclear 1 [1]
Apli-da/h DM006033 N. A. Oxidation - Hydrolyzationn 2 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006494 Y-100032 Apli-da Oxidation - C-dealkylation CYP3A4 [1]
MR006496 Y-100032 Apli-h Oxidation - Hydrolyzationn CYP3A4 [1]
MR006497 Y-100032 Apli-dm Oxidation - C-dealkylation CYP2A6 [1]
MR006498 Y-100032 Unclear Unclear CYP2E1 [1]
MR006495 Apli-da Apli-da/h Oxidation - Hydrolyzationn CYP3A4 [1]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2A6 (CYP2A6) DME0005 Homo sapiens
CP2A6_HUMAN
1.14.14.1
[1]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[1]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[1]
Lauric acid omega-hydroxylase (CYP4A11) DME0029 Homo sapiens
CP4AB_HUMAN
1.14.15.3
[1]
References
1 In vitro characterization of the human biotransformation pathways of aplidine, a novel marine anti-cancer drug. Invest New Drugs. 2007 Feb;25(1):9-19.

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