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
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL3597971
CAS Number
1293281-49-8
UNII
AIS8N3O50B
DrugBank ID
DB14961
TTD ID
D0FK6O
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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]
Molecular Interaction Atlas (MIA) 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)