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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118597
CHEMBL118597
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H17N5

Additional synonyms for CHEMBL118597 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(Cc2cnc(N)nc2N)cc(C)c1N
Standard InChI InChI=1S/C13H17N5/c1-7-3-9(4-8(2)11(7)14)5-10-6-17-13(16)18- ...
Download InChI
Standard InChI Key XZAPCAGZHHGYIE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118597

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
243.3 243.1484 1.82 2 103.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.08 .82 .63 2 18 0.7

Structural Alerts

There are 3 structural alerts for CHEMBL118597. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XZAPCAGZHHGYIE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118597



BindingDB 50421819
IBM Patent System C0AD6CB72115CA1D8953012EABD4021C
PubChem 13739858
SureChEMBL SCHEMBL10681250
ZINC ZINC000027105047

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