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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL40650
CHEMBL40650
Compound Name
ChEMBL Synonyms A-131701
Max Phase 0
Trade Names
Molecular Formula C24H24N4O3S

Additional synonyms for CHEMBL40650 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc2[C@@H]3CN(CCN4C(=O)Nc5c(sc6cccnc56)C4=O)C[C@@H]3CCc ...
Download SMILES
Standard InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13 ...
Download InChI
Standard InChI Key OLPQNRLJYOGSGV-WMLDXEAASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL40650

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
448.6 448.1569 2.97 4 80.22 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.84 9.13 3.15 1.44 4 32 0.52

Structural Alerts

There are no structural alerts for CHEMBL40650

Compound Cross References

ChemSpider ChemSpider:OLPQNRLJYOGSGV-WMLDXEAASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL40650



BindingDB 50060965
IBM Patent System 97122444FA24DA636D1191CD063AD2D3
Nikkaji J883.024J
PubChem 10527469
PubChem: Thomson Pharma 15553497 15728763
SureChEMBL SCHEMBL7637490
ZINC ZINC000025422025

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OLPQNRLJYOGSGV-WMLDXEAASA-N spacer
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