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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1079545
CHEMBL1079545
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H21N5O4

Additional synonyms for CHEMBL1079545 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1onc(NC(=O)Nc2ccc(NC(=O)c3ncccc3O)cc2)c1
Standard InChI InChI=1S/C20H21N5O4/c1-20(2,3)15-11-16(25-29-15)24-19(28)23- ...
Download InChI
Standard InChI Key BGVQPQHIUOTLBT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1079545

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
395.4 395.1594 3.97 4 129.38 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.54 5.14 3.02 .15 3 29 0.53

Structural Alerts

There are no structural alerts for CHEMBL1079545

Compound Cross References

ChemSpider ChemSpider:BGVQPQHIUOTLBT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1079545



BindingDB 50310637
IBM Patent System 1133EABE12243957D67A4981FF601D55
PubChem 11200284
PubChem: Thomson Pharma 16282088
SureChEMBL SCHEMBL13234812
ZINC ZINC000006733250

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