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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3640772
CHEMBL3640772
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H12N2

Additional synonyms for CHEMBL3640772 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1N[C@@H](CC=C1)c2cccnc2
Standard InChI InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,1 ...
Download InChI
Standard InChI Key SOPPBXUYQGUQHE-JTQLQIEISA-N

Sources

  • BindingDB Database

Alternate Forms of Compound in ChEMBL


CHEMBL3640772

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
160.2 160.1 1.67 1 24.92 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.84 1.91 .43 1 12 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL3640772. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SOPPBXUYQGUQHE-JTQLQIEISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3640772



ACToR 581-49-7
BindingDB 109762
ChEBI 2705
FDA SRS 5PP654XB7D
Human Metabolome Database HMDB0004476
IBM Patent System FB8F36F4D284EA93759EEE9470E0A8C7
KEGG Ligand C10126
MolPort MolPort-044-561-080
Nikkaji J58.211E
PubChem 11388
PubChem: Thomson Pharma 14772433
SureChEMBL SCHEMBL229515
ZINC ZINC000002555297

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