EcoDrugPlus


Synonyms	ACT-078573 Almorexant
Status
Molecule Category	Free-form
UNII	9KCW39P2EI


InChI Key	DKMACHNQISHMDN-RPLLCQBOSA-N
Smiles	CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChI	InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1

Property Name	Value
Molecular Formula	C29H31F3N2O3
Molecular Weight	512.57
AlogP	5.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	50.8
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	37.0

Mechanism of Action	Action	Reference
Orexin receptor antagonist	ANTAGONIST	PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Orexin receptor	-	8-119	-	4.7-13	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	8-119	-	4.7-13	-
Rattus norvegicus	-	-	-	-	43

Resources	Reference
ChEMBL	CHEMBL455136
DrugBank	DB06673
FDA SRS	9KCW39P2EI
Guide to Pharmacology	2886
PubChem	23727689
SureChEMBL	SCHEMBL196577
ZINC	ZINC000035953488

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ALMOREXANT

Structure

Physicochemical Descriptors

Pharmacology

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