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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL491472
CHEMBL491472
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H15ClN2O4

Additional synonyms for CHEMBL491472 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3C(=O)c4ccc(Cl)cc4C3=O)C#N
Standard InChI InChI=1S/C20H15ClN2O4/c1-20(2)17(24)16(14-7-10(9-22)3-6-15(1 ...
Download InChI
Standard InChI Key PXYGSKWAABMPHW-SJORKVTESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL491472

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
382.8 382.072 3.08 1 90.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.04 - 2.43 2.43 2 27 0.77

Structural Alerts

There are 1 structural alerts for CHEMBL491472. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PXYGSKWAABMPHW-SJORKVTESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL491472



BindingDB 50247861
PubChem 44564467
SureChEMBL SCHEMBL13080663
ZINC ZINC000040949369

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