Details of the Drug

General Information of Drug (ID: DMZ1XR5)

Drug Name
SAR-114137
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 534.6
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C25H34N4O7S
IUPAC Name
2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide
Canonical SMILES
CC[C@@H](C(=O)C1=NOC(=N1)C2=CC=CC=C2)NC(=O)C(CC(=O)N3CCOCC3)CS(=O)(=O)CC(C)C
InChI
InChI=1S/C25H34N4O7S/c1-4-20(22(31)23-27-25(36-28-23)18-8-6-5-7-9-18)26-24(32)19(16-37(33,34)15-17(2)3)14-21(30)29-10-12-35-13-11-29/h5-9,17,19-20H,4,10-16H2,1-3H3,(H,26,32)/t19?,20-/m0/s1
InChIKey
IUMMRYVGHFJSRD-ANYOKISRSA-N
Cross-matching ID
PubChem CID
9828551
CAS Number
537706-31-3
TTD ID
D08KIB

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 Pain
ICD Disease Classification MG30-MG3Z
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 From laboratory to pilot plant: the solid-state process development of a highly potent cathepsin S/K inhibitor. Eur J Pharm Biopharm. 2013 Apr;83(3):436-48.