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ChEMBL Statistics
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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 ...
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Standard InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-1 ...
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Standard InChI Key DKMACHNQISHMDN-RPLLCQBOSA-N

Structural Alerts

There are no structural alerts for CHEMBL455136

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

Compound Cross References

ChemSpider ChemSpider:DKMACHNQISHMDN-RPLLCQBOSA-N
Wikipedia Almorexant

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL455136



FDA SRS 9KCW39P2EI
IUPHAR 2886
MolPort MolPort-021-804-912
PubChem 23727689
PubChem: Drugs of the Future 81044379
PubChem: Thomson Pharma 47211278
SureChEMBL SCHEMBL196577
ZINC ZINC35953488

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