Details of the Drug

General Information of Drug (ID: DMCKPG4)

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
Disease Entry ICD 11 Status REF
Advanced solid tumour 2A00-2F9Z Phase 3 [1]
Cholangiocarcinoma 2C12.10 Phase 2 [2]
Hepatocellular carcinoma 2C12.02 Phase 2 [2]
Multiple myeloma 2A83 Phase 1/2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 380.9
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C23H25ClN2O
IUPAC Name
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
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
Cross-matching ID
PubChem CID
15604015
ChEBI ID
CHEMBL2158685
CAS Number
915385-81-8
UNII
DRG21OQ517
DrugBank ID
DB12764
TTD ID
D0X6BX
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine kinase 2 (SPHK2) TTCN0M9 SPHK2_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 Targeting the sphingosine-1-phosphate axis in cancer, inflammation and beyond. Nat Rev Drug Discov. 2013 Sep;12(9):688-702.