ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL455136
CHEMBL455136
Compound Name ALMOREXANT
ChEMBL Synonyms Almorexant
Max Phase 0
Trade Names
Molecular Formula C29H31F3N2O3

Additional synonyms for CHEMBL455136 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3ccc(cc3)C(F)(F)F ...
Download SMILES
Standard InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-1 ...
Download InChI
Standard InChI Key DKMACHNQISHMDN-RPLLCQBOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL455136

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
512.6 512.2287 6.06 9 50.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 2 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.21 4.88 4.87 3 37 0.38

Structural Alerts

There are no structural alerts for CHEMBL455136

Compound Cross References

ChemSpider ChemSpider:DKMACHNQISHMDN-RPLLCQBOSA-N
Wikipedia Almorexant

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL455136



BindingDB 50292929
FDA SRS 9KCW39P2EI
Guide to Pharmacology 2886
IBM Patent System 2A3F7D41C449893AFAEAEFA05B904DC3
MolPort MolPort-021-804-912
Nikkaji J2.866.403F
PubChem 23727689
PubChem: Drugs of the Future 81044379
PubChem: Thomson Pharma 47211278
SureChEMBL SCHEMBL196577
ZINC ZINC000035953488

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