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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL188762
CHEMBL188762
Compound Name
ChEMBL Synonyms PD-174265
Max Phase 0
Trade Names
Molecular Formula C17H15BrN4O

Additional synonyms for CHEMBL188762 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Standard InChI InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-1 ...
Download InChI
Standard InChI Key WUPUZEMRHDROEO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL188762

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
371.2 370.0429 4.48 4 66.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.67 5.35 3.79 3.78 3 23 0.71

Structural Alerts

There are 2 structural alerts for CHEMBL188762. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WUPUZEMRHDROEO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL188762



BindingDB 31826
eMolecules 31239681
Guide to Pharmacology 6017
IBM Patent System B57930A778DA847E7E3083D54E22CC74
MolPort MolPort-044-561-456
PDBe YUN
PubChem 4709
PubChem: Thomson Pharma 16832250
SureChEMBL SCHEMBL2944459
ZINC ZINC000001488953

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