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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:124965
CAS Number: 915385-81-8
UNII: DRG21OQ517
DrugBank ID: DB12764
TTD ID: D0X6BX

Repurposed Drugs (RPD)

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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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Estrogen receptor (ESR1)	OTKLU61J	ESR1_HUMAN	Gene/Protein Processing	[4]
RAC-alpha serine/threonine-protein kinase (AKT1)	OT8H2YY7	AKT1_HUMAN	Post-Translational Modifications	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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.
4	Antiestrogenic effects of the novel sphingosine kinase-2 inhibitor ABC294640. Endocrinology. 2010 Nov;151(11):5124-35. doi: 10.1210/en.2010-0420. Epub 2010 Sep 22.