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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1256001
CHEMBL1256001
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H18N2O

Additional synonyms for CHEMBL1256001 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1C2CCN(CC2)[C@H]1Cc3cccnc3
Standard InChI InChI=1S/C13H18N2O/c16-13-11-3-6-15(7-4-11)12(13)8-10-2-1-5- ...
Download InChI
Standard InChI Key CKDDUULIRPQPSS-QWHCGFSZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1256001

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
218.3 218.1419 1.08 2 36.36 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
- 9.57 1.32 -.79 1 16 0.81

Structural Alerts

There are no structural alerts for CHEMBL1256001

Compound Cross References

ChemSpider ChemSpider:CKDDUULIRPQPSS-QWHCGFSZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1256001



BindingDB 50417103
PubChem 49780189
PubChem: Thomson Pharma 103055803

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