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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1579077
CHEMBL1579077
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13ClN2O

Additional synonyms for CHEMBL1579077 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(cc1)C2CC(=NN2C=O)c3ccccc3
Standard InChI InChI=1S/C16H13ClN2O/c17-14-8-6-13(7-9-14)16-10-15(18-19(16) ...
Download InChI
Standard InChI Key ASSLHYVMEAHWEM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1579077

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
284.7 284.0716 3.34 2 32.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.66 2.66 2 20 0.79

Structural Alerts

There are 4 structural alerts for CHEMBL1579077. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ASSLHYVMEAHWEM-UHFFFAOYSA-N
PubChem SID: 47203868

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1579077



BindingDB 120823
Brenda 201768
eMolecules 1306854
Mcule MCULE-3541621467
MolPort MolPort-001-954-849
Nikkaji J2.922.225H
PubChem 3125367

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