Details of the Drug

General Information of Drug (ID: DMBC9UK)

Drug Name
1,2-diamino cyclopentane-based derivative 17
Synonyms PMID26593218-Compound-39
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 435.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H22FN5OS
IUPAC Name
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-pyrazol-1-ylbenzamide
Canonical SMILES
CN([C@H]1CCC[C@@H]1NC2=NC3=C(S2)C=C(C=C3)F)C(=O)C4=CC=CC=C4N5C=CC=N5
InChI
InChI=1S/C23H22FN5OS/c1-28(22(30)16-6-2-3-8-19(16)29-13-5-12-25-29)20-9-4-7-17(20)26-23-27-18-11-10-15(24)14-21(18)31-23/h2-3,5-6,8,10-14,17,20H,4,7,9H2,1H3,(H,26,27)/t17-,20-/m0/s1
InChIKey
OQAWFCAOFHFFQS-PXNSSMCTSA-N
Cross-matching ID
PubChem CID
118034890
ChEBI ID
CHEMBL5905778
TTD ID
D0VE3H
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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 1 (HCRTR1) TT60Q8D OX1R_HUMAN Antagonist [1]
Orexin receptor type 2 (HCRTR2) TT9N02I OX2R_HUMAN Antagonist [1]
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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.