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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1096292
CHEMBL1096292
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H23N7O3

Additional synonyms for CHEMBL1096292 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCn1c(nc2c(nc(OCCCN)cc12)C#CC(C)(C)O)c3nonc3N
Standard InChI InChI=1S/C18H23N7O3/c1-4-25-12-10-13(27-9-5-8-19)21-11(6-7-1 ...
Download InChI
Standard InChI Key AZQPVODZWGLBAX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1096292

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
385.4 385.1862 0.93 6 151.13 BASE


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 9.07 2.07 .5 3 28 0.42

Structural Alerts

There are 3 structural alerts for CHEMBL1096292. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AZQPVODZWGLBAX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1096292



BindingDB 50316197
IBM Patent System 6EECB3DD523540B89D33D26663284E87
PubChem 11959550
PubChem: Thomson Pharma 17417851
SureChEMBL SCHEMBL5067971
ZINC ZINC000049784022

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