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

General Information of Drug (ID: DR3464)
Drug Name
ABC294640
Synonyms
ABC294640; 915385-81-8; Opaganib; ABC-294640; CHEMBL2158685; ABC 294640; UNII-DRG21OQ517; DRG21OQ517; Yeliva; SCHEMBL1548333; GTPL6624; CHEBI:124965; MolPort-044-560-286; HMS3402P05; BCP08959; EX-A1962; BDBM50393642; 3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide; AKOS027327311; CS-0877; SB17167; DB12764; API0017247; HY-16015; S7174; BRD-A70814879-003-01-8; ABC294640; 915385-81-8; ABC-294640
Indication Advanced solid tumour [ICD11: 2A00-2F9Z] Phase 3 [1]
Hepatocellular carcinoma [ICD11: ICD11: 2C12] Phase 2 [2]
Multiple myeloma [ICD11: ICD11: 2A83] Phase 1/2 [3]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 380.9 Topological Polar Surface Area 42
Heavy Atom Count 27 Rotatable Bond Count 4
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
15604015
ChEBI ID
CHEBI:124965
CAS Number
915385-81-8
TTD Drug ID
D0X6BX
Formula
C23H25ClN2O
Canonical SMILES
C1C2CC3(CC1CC(C2)(C3)C(=O)NCC4=CC=NC=C4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)
InChIKey
CAOTVXGYTWCKQE-UHFFFAOYSA-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
ABC294640 Metabolite M1 DM019119 N. A. Oxidation - N-oxidation 1 [4]
ABC294640 Metabolite M2 DM019120 N. A. Oxidation - Hydroxypyridination 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011577 ABC294640 ABC294640 Metabolite M1 Oxidation - N-oxidation Unclear [4]
MR011578 ABC294640 ABC294640 Metabolite M2 Oxidation - Hydroxypyridination Unclear [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[4]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[4]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6624).
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 A Phase I Study of ABC294640, a First-in-Class Sphingosine Kinase-2 Inhibitor, in Patients with Advanced Solid Tumors

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