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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL247920
CHEMBL247920
Compound Name
ChEMBL Synonyms BMS-309403
Max Phase 0
Trade Names
Molecular Formula C31H26N2O3

Additional synonyms for CHEMBL247920 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(c2ccccc2)c(nn1c3ccccc3c4cccc(OCC(=O)O)c4)c5ccccc5
Standard InChI InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7- ...
Download InChI
Standard InChI Key SJRVJRYZAQYCEE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL247920

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
474.6 474.1943 6.9 8 64.35 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.15 .37 5.48 1.85 5 36 0.27

Structural Alerts

There are no structural alerts for CHEMBL247920

Compound Cross References

ChemSpider ChemSpider:SJRVJRYZAQYCEE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL247920



BindingDB 50212873
eMolecules 23750693
FDA SRS M5X9XSU6J5
Guide to Pharmacology 6735
IBM Patent System EFD841E5E6071BCE69C7B4D95DA821BD
MolPort MolPort-023-331-079
Nikkaji J2.467.525D
PDBe T4B
PubChem 16122583
SureChEMBL SCHEMBL1066736
ZINC ZINC000001549397

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