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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110769
CHEMBL2110769
Compound Name AMEDALIN
ChEMBL Synonyms UK-3540-1 | Amedalin HCl
Max Phase 0
Trade Names
Molecular Formula C19H22N2O

Additional synonyms for CHEMBL2110769 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCCCC1(C)C(=O)N(c2ccccc2)c3ccccc13
Standard InChI InChI=1S/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21( ...
Download InChI
Standard InChI Key HBGWAZBZXJBYQD-UHFFFAOYSA-N

Molecule Features

CHEMBL2110769 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 2 structural alerts for CHEMBL2110769. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2110769

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
294.4 294.1732 3.31 5 32.34 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.42 .76 3 1.05 2 22 0.86

Compound Cross References

ChemSpider ChemSpider:HBGWAZBZXJBYQD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110769



ACToR 22136-26-1
DrugBank DB09188
IBM Patent System C751B142441D763692AAD7B2B94171AA
Nikkaji J11.950D
PubChem 31075
PubChem: Thomson Pharma 15271114

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