ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1081509
CHEMBL1081509
Compound Name
ChEMBL Synonyms AB-460
Max Phase 0
Trade Names
Molecular Formula C24H23N5O3

Additional synonyms for CHEMBL1081509 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1onc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)c1
Standard InChI InChI=1S/C24H23N5O3/c1-24(2,3)20-13-21(29-32-20)28-23(31)27- ...
Download InChI
Standard InChI Key YRUDYNCGPZHXRB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1081509

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
429.5 429.1801 5.42 4 109.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 1 8 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.47 2.75 3.59 3.59 4 32 0.4

Structural Alerts

There are no structural alerts for CHEMBL1081509

Compound Cross References

ChemSpider ChemSpider:YRUDYNCGPZHXRB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1081509



BindingDB 50310628
IBM Patent System F250B71196B2880A2F1E3BD0E8FCE01F
PubChem 11189588
PubChem: Thomson Pharma 16270620
SureChEMBL SCHEMBL13234791
ZINC ZINC000038347109

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