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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2172251
CHEMBL2172251
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13N3O2

Additional synonyms for CHEMBL2172251 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccn(Cc2cc(C(=O)O)c3ccccc3n2)n1
Standard InChI InChI=1S/C15H13N3O2/c1-10-6-7-18(17-10)9-11-8-13(15(19)20)12 ...
Download InChI
Standard InChI Key IVPLAALQJVNYEU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2172251

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
267.3 267.1008 2.49 3 68.01 ACID


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
.83 4.73 1.55 -1.58 3 20 0.79

Structural Alerts

There are no structural alerts for CHEMBL2172251

Compound Cross References

ChemSpider ChemSpider:IVPLAALQJVNYEU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2172251



BindingDB 50396733
eMolecules 854190
Mcule MCULE-6636819069
MolPort MolPort-000-892-090
PubChem 19585911
ZINC ZINC000002552538

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