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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104548
CHEMBL2104548
Compound Name ANIPAMIL
ChEMBL Synonyms Anipamil
Max Phase 0
Trade Names
Molecular Formula C34H52N2O2

Additional synonyms for CHEMBL2104548 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCC(CCCN(C)CCc1cccc(OC)c1)(C#N)c2cccc(OC)c2
Standard InChI InChI=1S/C34H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35, ...
Download InChI
Standard InChI Key PHFDAOXXIZOUIX-UHFFFAOYSA-N

Molecule Features

CHEMBL2104548 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 9 structural alerts for CHEMBL2104548. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2104548

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
520.8 520.4029 9.88 21 45.49 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 2 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.9 6.14 -1.23 -1.25 2 38 0.15

Compound Cross References

ChemSpider ChemSpider:PHFDAOXXIZOUIX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104548



ACToR 83200-10-6
IBM Patent System EDAD33B8E82147EA5BEF164A52C86B64
Nikkaji J33.399I
PubChem 54966
PubChem: Drugs of the Future 12012637
PubChem: Thomson Pharma 14885122
SureChEMBL SCHEMBL247837

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