ABC-294640

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: DRG21OQ517

Structure
InChI Key CAOTVXGYTWCKQE-UHFFFAOYSA-N
Smile O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25ClN2O
Molecular Weight 380.92
AlogP 4.89
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 41.99
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Sphingosine kinase 2 inhibitor PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 40
Enzyme
- 60000 - 9800-10000 40

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Hepatocellular 2 D006528 ClinicalTrials
Cholangiocarcinoma 2 D018281 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 1 D016403 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 124965
ChEMBL CHEMBL2158685
DrugBank DB12764
FDA SRS DRG21OQ517
Guide to Pharmacology 6624
SureChEMBL SCHEMBL1548333
CONTENTS