General Information of Drug (ID: DMHIV24)

Drug Name
1,2-diamino cyclopentane-based derivative 7
Synonyms PMID26593218-Compound-29
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 429.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H24FN3O3S
IUPAC Name
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide
Canonical SMILES
CN([C@H]1CCC[C@@H]1NC2=NC3=C(S2)C=C(C=C3)F)C(=O)C4=C(C=CC=C4OC)OC
InChI
InChI=1S/C22H24FN3O3S/c1-26(21(27)20-17(28-2)8-5-9-18(20)29-3)16-7-4-6-14(16)24-22-25-15-11-10-13(23)12-19(15)30-22/h5,8-12,14,16H,4,6-7H2,1-3H3,(H,24,25)/t14-,16-/m0/s1
InChIKey
QIQQOZYTKFYTFE-HOCLYGCPSA-N
Cross-matching ID
PubChem CID
122438852
TTD ID
D0U7VC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Orexin receptor type 1 (HCRTR1) TT60Q8D OX1R_HUMAN Antagonist [1]
Orexin receptor type 2 (HCRTR2) TT9N02I OX2R_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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.