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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL389271
CHEMBL389271
Compound Name ASIMILOBINE
ChEMBL Synonyms Asimilobine
Max Phase 0
Trade Names
Molecular Formula C17H17NO2

Additional synonyms for CHEMBL389271 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(O)cc2CCN[C@H]3Cc4ccccc4c1c23
Standard InChI InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3- ...
Download InChI
Standard InChI Key NBDNEUOVIJYCGZ-ZDUSSCGKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL389271

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
267.3 267.1259 2.81 1 41.49 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.14 8.38 2.48 1.54 2 20 0.83

Structural Alerts

There are no structural alerts for CHEMBL389271

Compound Cross References

ChemSpider ChemSpider:NBDNEUOVIJYCGZ-ZDUSSCGKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL389271



Nikkaji J1.092.878H
PubChem 25774982
ZINC ZINC000013481248

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