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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1735124
CHEMBL1735124
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N4

Additional synonyms for CHEMBL1735124 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)c1cc(C)nc(Nc2ccccc2)n1
Standard InChI InChI=1S/C13H16N4/c1-10-9-12(17(2)3)16-13(14-10)15-11-7-5-4- ...
Download InChI
Standard InChI Key BLSAOFXWZBPJER-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1735124

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
228.3 228.1375 2.59 3 41.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.25 3.06 2.83 2 17 0.88

Structural Alerts

There are no structural alerts for CHEMBL1735124

Compound Cross References

ChemSpider ChemSpider:BLSAOFXWZBPJER-UHFFFAOYSA-N
PubChem SID: 57266393

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1735124



BindingDB 96810
eMolecules 6799582
Mcule MCULE-1590806452
PubChem 718645
ZINC ZINC000000118222

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