ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2312565
CHEMBL2312565
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H19N3O

Additional synonyms for CHEMBL2312565 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CCOc1nccn1C)N(C)C
Standard InChI InChI=1S/C10H19N3O/c1-9(12(2)3)5-8-14-10-11-6-7-13(10)4/h6-7 ...
Download InChI
Standard InChI Key VPQCJEWNIYWNLE-SECBINFHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2312565

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
197.3 197.1528 1.14 5 30.29 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.36 1.45 -.47 1 14 0.71

Structural Alerts

There are no structural alerts for CHEMBL2312565

Compound Cross References

ChemSpider ChemSpider:VPQCJEWNIYWNLE-SECBINFHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2312565



BindingDB 50425041
PDBe XRS
PubChem 70701321
ZINC ZINC000095594541

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