Details of the Drug

General Information of Drug (ID: DMZFW8V)

Drug Name

MIN-202

Synonyms

Seltorexant; 1293281-49-8; Seltorexant [USAN]; SCHEMBL1671257; GTPL9308; CHEMBL3597971; JNJ-922; SQOCEMCKYDVLMM-UHFFFAOYSA-N; BDBM118454; Methanone, (5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-C)pyrrol-2(1H)-yl)(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)-; AKOS032954213; US8653263, 107; [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone; ((3aR,6aS)-5-(4,6-dimethylpyrimidin- 2-yl)hexahydropyrrolo(3,4-c)pyrrol-2(1H)-yl)(2

Indication

Disease Entry	ICD 11	Status	REF
Major depressive disorder	6A70.3	Phase 2	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

407.4

Topological Polar Surface Area (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C21H22FN7O
IUPAC Name: [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
Canonical SMILES: CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C
InChI: InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
InChIKey: SQOCEMCKYDVLMM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 67116280
CAS Number: 1293281-49-8
TTD ID: D0FK6O

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Orexin receptor type 2 (HCRTR2)	TT9N02I	OX2R_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT02464046) Study to Evaluate Efficacy, Safety and Tolerability of JNJ-42847922 in Participants With Insomnia Disorder Without Psychiatric Comorbidity.
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	2014 FDA drug approvals. Nat Rev Drug Discov. 2015 Feb;14(2):77-81.
4	Discovery of MK-3697: a selective orexin 2 receptor antagonist (2-SORA) for the treatment of insomnia. Bioorg Med Chem Lett. 2014 Oct 15;24(20):4884-90.
5	Substituted cyclopentanes, tetrahydrofurans and pyrrolidines as orexin-1-receptor antagonists for treatment of various CNS disorders (WO2015/055994; WO2015/124932; WO2015/124934).Expert Opin Ther Pat. 2016;26(3):409-15.