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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1096291
CHEMBL1096291
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H21N7O3

Additional synonyms for CHEMBL1096291 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCn1c(nc2c(nc(OCCN)cc12)C#CC(C)(C)O)c3nonc3N
Standard InChI InChI=1S/C17H21N7O3/c1-4-24-11-9-12(26-8-7-18)20-10(5-6-17(2 ...
Download InChI
Standard InChI Key UZANYRRVDZSQGV-UHFFFAOYSA-N

Sources

  • Published Kinase Inhibitor Set 2
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1096291

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
371.4 371.1706 0.54 5 151.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 3 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.11 7.49 1.08 .82 3 27 0.55

Structural Alerts

There are 2 structural alerts for CHEMBL1096291. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UZANYRRVDZSQGV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1096291



BindingDB 50316189
PubChem 46886665
ZINC ZINC000049089603

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