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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12550
CHEMBL12550
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17N3O

Additional synonyms for CHEMBL12550 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(CCc1ccccc1)NCCc2c[nH]cn2
Standard InChI InChI=1S/C14H17N3O/c18-14(7-6-12-4-2-1-3-5-12)16-9-8-13-10-1 ...
Download InChI
Standard InChI Key CQNCXBNWAGVORD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12550

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
243.3 243.1372 1.7 6 57.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.18 1.6 1.3 2 18 0.81

Structural Alerts

There are no structural alerts for CHEMBL12550

Compound Cross References

ChemSpider ChemSpider:CQNCXBNWAGVORD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12550



BindingDB 50406101
IBM Patent System 2E355A89AB533B251BC5089557AC4A0C
Nikkaji J264.363D
PubChem 5084113
PubChem: Thomson Pharma 15342377

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