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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL71085
CHEMBL71085
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H15N3

Additional synonyms for CHEMBL71085 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CNCCN(C1)c2cccnc2
Standard InChI InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4 ...
Download InChI
Standard InChI Key JBOVXXZNZSULJJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL71085

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
177.3 177.1266 0.88 1 28.16 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.24 .3 -1.97 1 13 0.69

Structural Alerts

There are no structural alerts for CHEMBL71085

Compound Cross References

ChemSpider ChemSpider:JBOVXXZNZSULJJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL71085



BindingDB 50088438
EPA CompTox Dashboard DTXSID70443006
IBM Patent System 751F5637F9300493A5778BE59071BBFE
MolPort MolPort-000-006-272
Nikkaji J1.371.877F
PDBe 09O
PubChem 10654891
PubChem: Thomson Pharma 15686819
SureChEMBL SCHEMBL3061045
ZINC ZINC000013704061

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