General Information of Drug (ID: DMEW0AT)

Drug Name
1,2-diamino cyclopentane-based derivative 25
Synonyms PMID26593218-Compound-47
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 438.9
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H19ClN6OS
IUPAC Name
N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
Canonical SMILES
C1C[C@@H]([C@H](C1)NC(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC5=C(S4)C=C(C=C5)Cl
InChI
InChI=1S/C21H19ClN6OS/c22-13-8-9-17-19(12-13)30-21(27-17)26-16-6-3-5-15(16)25-20(29)14-4-1-2-7-18(14)28-23-10-11-24-28/h1-2,4,7-12,15-16H,3,5-6H2,(H,25,29)(H,26,27)/t15-,16-/m0/s1
InChIKey
PCFLJOMEOCZUJL-HOTGVXAUSA-N
Cross-matching ID
PubChem CID
122438685
TTD ID
D00VEM

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.