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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL144979
CHEMBL144979
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H15ClN6O3

Additional synonyms for CHEMBL144979 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c4nc(nn24)c5occc5)cc1
Standard InChI InChI=1S/C21H15ClN6O3/c1-30-14-7-5-13(6-8-14)23-21(29)26-20- ...
Download InChI
Standard InChI Key YCBRJFDQRREGOZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL144979

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
434.8 434.0894 4.84 4 106.58 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.88 .99 5.12 3.37 5 31 0.42

Structural Alerts

There are 1 structural alerts for CHEMBL144979. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YCBRJFDQRREGOZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL144979



BindingDB 50094694
Nikkaji J1.477.842J
PubChem 10296638
PubChem: Thomson Pharma 15303331
ZINC ZINC000000594327

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