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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391443
CHEMBL2391443
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H17ClIN3O2

Additional synonyms for CHEMBL2391443 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NN(CC(=O)Nc2ccc(I)cc2)C(=O)C(=C1)Cc3cccc(Cl)c3
Standard InChI InChI=1S/C20H17ClIN3O2/c1-13-9-15(10-14-3-2-4-16(21)11-14)20 ...
Download InChI
Standard InChI Key PSLAZNCKJKOLBS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391443

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
493.7 493.0054 4.04 5 63.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.84 - 3.08 3.08 3 27 0.55

Structural Alerts

There are 5 structural alerts for CHEMBL2391443. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PSLAZNCKJKOLBS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391443



BindingDB 50435900
PubChem 71699139
SureChEMBL SCHEMBL18015879
ZINC ZINC000096271783

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