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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL499229
CHEMBL499229
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15N3

Additional synonyms for CHEMBL499229 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CC1c2[nH]nc3c2CCc4c3[nH]c5ccccc45
Standard InChI InChI=1S/C16H15N3/c1-2-4-13-10(3-1)11-7-8-12-14(9-5-6-9)18-1 ...
Download InChI
Standard InChI Key UFESQQQWTVKFRP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL499229

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
249.3 249.1266 3.53 1 44.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.26 3.48 3.48 3 19 0.68

Structural Alerts

There are no structural alerts for CHEMBL499229

Compound Cross References

ChemSpider ChemSpider:UFESQQQWTVKFRP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL499229



BindingDB 24715
PubChem: Thomson Pharma 56248798
ZINC ZINC000040424810

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