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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL133455
CHEMBL133455
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H18N2O

Additional synonyms for CHEMBL133455 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](N)Cc1c[nH]c2ccc3OCCCc3c12
Standard InChI InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3 ...
Download InChI
Standard InChI Key VVHJUSGIUWQPIT-VIFPVBQESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL133455

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 2.44 2 51.04 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
- 10.03 1.68 -1 2 17 0.83

Structural Alerts

There are no structural alerts for CHEMBL133455

Compound Cross References

ChemSpider ChemSpider:VVHJUSGIUWQPIT-VIFPVBQESA-N
Wikipedia AL-37350A

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL133455



BindingDB 50133232
EPA CompTox Dashboard DTXSID10438239
Guide to Pharmacology 160
PubChem 10331436
PubChem: Thomson Pharma 15341684
SureChEMBL SCHEMBL5936562
ZINC ZINC000003964609

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