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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL116655
CHEMBL116655
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H11N3

Additional synonyms for CHEMBL116655 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(N)Cc1cnc[nH]1
Standard InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9 ...
Download InChI
Standard InChI Key XNQIOISZPFVUFG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL116655

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
125.2 125.0953 0.3 2 54.7 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.07 -.35 -2.96 1 9 0.6

Structural Alerts

There are no structural alerts for CHEMBL116655

Compound Cross References

ChemSpider ChemSpider:XNQIOISZPFVUFG-UHFFFAOYSA-N
Wikipedia Alpha-Methylhistamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL116655



ACToR 6986-90-9
ChEBI 74759
IBM Patent System 7CC9CF237C961ADEB832FF71550EDF07 7D0B4037D7DA748FCA9CDB83A08753DC
Metabolights MTBLC74759
Nikkaji J100.534K
PubChem 3615
PubChem: Thomson Pharma 15170630
SureChEMBL SCHEMBL396350

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