Details of the Drug

General Information of Drug (ID: DMETL3Z)

Drug Name
P2,P3 Ketoamide derivative
Synonyms CHEMBL186650; P2,P3 Ketoamide derivative; SCHEMBL14260244; AAYZJXOZLLKNGZ-DEOSSOPVSA-N; BDBM50152530
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): 2 Molecular Weight (mw) 591.7
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C28H38FN5O6S
IUPAC Name
[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-(dimethylsulfamoylamino)-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate
Canonical SMILES
CN(C)S(=O)(=O)NCCCC[C@@H](C(=O)C(=O)NCC1=CN=CC=C1)NC(=O)OCC2(CCC2)CC3=CC=C(C=C3)F
InChI
InChI=1S/C28H38FN5O6S/c1-34(2)41(38,39)32-16-4-3-8-24(25(35)26(36)31-19-22-7-5-15-30-18-22)33-27(37)40-20-28(13-6-14-28)17-21-9-11-23(29)12-10-21/h5,7,9-12,15,18,24,32H,3-4,6,8,13-14,16-17,19-20H2,1-2H3,(H,31,36)(H,33,37)/t24-/m0/s1
InChIKey
AAYZJXOZLLKNGZ-DEOSSOPVSA-N
Cross-matching ID
PubChem CID
10129151
TTD ID
D05WZF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin K (CTSK) TTDZN01 CATK_HUMAN Inhibitor [1]
Cathepsin S (CTSS) TTUMQVO CATS_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 Potent and selective P2-P3 ketoamide inhibitors of cathepsin K with good pharmacokinetic properties via favorable P1', P1, and/or P3 substitutions. Bioorg Med Chem Lett. 2004 Oct 4;14(19):4897-902.