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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL332582
CHEMBL332582
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13N3

Additional synonyms for CHEMBL332582 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1c2c[nH]c(n2)c3cccnc3
Standard InChI InChI=1S/C15H13N3/c1-11-5-2-3-7-13(11)14-10-17-15(18-14)12-6 ...
Download InChI
Standard InChI Key OKHWXFGTFKPBHS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL332582

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
235.3 235.1109 2.92 2 41.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.91 4.69 3.12 3.12 3 18 0.74

Structural Alerts

There are no structural alerts for CHEMBL332582

Compound Cross References

ChemSpider ChemSpider:OKHWXFGTFKPBHS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL332582



BindingDB 50133759
Nikkaji J2.025.762H
PubChem 44345961
ZINC ZINC000013553743

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