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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2431281
CHEMBL2431281
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H18N2O

Additional synonyms for CHEMBL2431281 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Oc1ccccc1CC2CC2)C3=NCCN3
Standard InChI InChI=1S/C14H18N2O/c1-2-4-13(12(3-1)9-11-5-6-11)17-10-14-15- ...
Download InChI
Standard InChI Key OTXMFMMMNBKXQC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2431281

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
230.3 230.1419 2.02 5 33.62 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
- 9.85 3.19 1.32 1 17 0.84

Structural Alerts

There are no structural alerts for CHEMBL2431281

Compound Cross References

ChemSpider ChemSpider:OTXMFMMMNBKXQC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2431281



PubChem 72947314
ZINC ZINC000096934307

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