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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2021417
CHEMBL2021417
Compound Name
ChEMBL Synonyms BMS-180560
Max Phase 0
Trade Names
Molecular Formula C24H22ClLi2N7O3

Additional synonyms for CHEMBL2021417 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Li+].[Li]O.CCCCc1nc(Cl)c(C(=O)[O-])n1Cc2cccc3c2ccn3c4ccccc4 ...
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Standard InChI InChI=1S/C24H22ClN7O2.2Li.H2O/c1-2-3-11-20-26-22(25)21(24(33 ...
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Standard InChI Key VBHUKWIMJKTTID-UHFFFAOYSA-L

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2021417

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
475.9 475.1524 4.75 8 114.51 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.81 4.53 4.59 .44 5 34 0.33

Structural Alerts

There are no structural alerts for CHEMBL2021417

Compound Cross References

ChemSpider ChemSpider:VBHUKWIMJKTTID-UHFFFAOYSA-L

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2021417



BindingDB 50449917
PubChem 70691841

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