Details of the Drug

General Information of Drug (ID: DMICUQK)

Drug Name
(S)-1-benzylcyclopentyl 1-oxohexan-2-ylcarbamate
Synonyms
CHEMBL117658; 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE; 2auz; (S)-1-benzylcyclopentyl 1-oxohexan-2-ylcarbamate; BDBM50148292; DB07593; 1-benzylcyclopentyl [(1S)-1-formylpentyl]carbamate; 1-benzylcyclopentyl N-[(2S)-1-oxohexan-2-yl]carbamate; ((S)-1-Formyl-pentyl)-carbamic acid 1-benzyl-cyclopentyl ester
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 317.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H27NO3
IUPAC Name
(1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate
Canonical SMILES
CCCC[C@@H](C=O)NC(=O)OC1(CCCC1)CC2=CC=CC=C2
InChI
InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKey
ONABDOMWRCXLPX-KRWDZBQOSA-N
Cross-matching ID
PubChem CID
10062714
ChEBI ID
CHEMBL117658
DrugBank ID
DB07593
TTD ID
D0VE0F
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin B (CTSB) TTF2LRI CATB_HUMAN Inhibitor [1]
Cathepsin K (CTSK) TTDZN01 CATK_HUMAN Inhibitor [1]
Cathepsin L (CTSL) TT36ETB CATL1_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cathepsin K (CTSK) DTT CTSK 2.85E-01 -1.14 -2.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors Bioorg Med Chem Lett. 2006 Feb 15;16(4):978-83.