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

General Information of Drug (ID: DR1693)
Drug Name
Lilly-112531
Synonyms
Desacetylvinblastine amide; Vindesine; Desacetylvinblastine amide sulfate; Eldesine; Lilly 112531; Vindesin; Vindesina [INN-Spanish]; Vindesine (USAN/INN); Vindesine [USAN:BAN:INN]; Vindesinum [INN-Latin]; vindesine; vindesine sulfate; 3-(Aminocarbonyl)-O(sup 4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine; 3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine; 53643-48-4; C43H55N5O7; CHEBI:36373; DAVA; EINECS 258-682-2; HSDB 6961; NSC-245467; Vincaleukoblastine, 3-(aminocarbonyl)-O4-deacetyl-3-de(methoxycarbonyl)-
Indication Diffuse large B-cell lymphoma [ICD11: 2A81] Phase 2/3 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 753.9 Topological Polar Surface Area 165
Heavy Atom Count 55 Rotatable Bond Count 7
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
40839
PubChem SID
7980884 ; 8176819 ; 14937951 ; 24712319 ; 34706568 ; 46504548 ; 47207961 ; 48416698 ; 50063064 ; 53788169 ; 57312475 ; 77478141 ; 92309091 ; 102853537 ; 103504328 ; 104335455 ; 126686646 ; 127301247 ; 127301248 ; 127301249 ; 127301250 ; 127301251 ; 127301252 ; 127301253 ; 127301254 ; 127301255 ; 127301256 ; 127301257 ; 127301258 ; 127301259 ; 127301260 ; 127301261 ; 127301262 ; 127301263 ; 127301264 ; 127301265 ; 127301266 ; 127301267 ; 127301268 ; 127301269 ; 127301270 ; 127301271 ; 127301272 ; 127301273 ; 127301274 ; 127301275 ; 127301276 ; 127301277 ; 127301278 ; 134338223
ChEBI ID
ChEBI:32295
CAS Number
59917-39-4
TTD Drug ID
D04RLY
Formula
C43H55N5O7
Canonical SMILES
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O
InChI
1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1
InChIKey
HHJUWIANJFBDHT-KOTLKJBCSA-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
Vindesine N-oxide DM005677
156614127
Oxidation - N-oxidation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006058 Lilly-112531 Vindesine N-oxide Oxidation - N-oxidation CYP3A4 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A7 (CYP3A7) DME0015 Homo sapiens
CP3A7_HUMAN
1.14.14.1
[3]
References
1 ClinicalTrials.gov (NCT02871869) Cinobufacini Tablets Combined With Chemotherapeutic Protocol in Treatment of Diffuse Large B Cell Lymphoma.
2 Human liver microsomal cytochrome P450 3A isozymes mediated vindesine biotransformation. Metabolic drug interactions. Biochem Pharmacol. 1993 Feb 24;45(4):853-61.
3 Structural perspectives of the CYP3A family and their small molecule modulators in drug metabolism. 2019, 3(3), 132-142.

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