Details of the Drug

General Information of Drug (ID: DMJGFLD)

Drug Name
PMID15026062C41
Synonyms GTPL6702; BDBM50142719
Indication
Disease Entry ICD 11 Status REF
Pancreatitis DC31-DC34 Clinical trial [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 403.5
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H33N3O4
IUPAC Name
[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl] N-morpholin-4-ylcarbamate
Canonical SMILES
CC(C)(C)C1CCC(CC1)C(=O)NC2=CC=C(C=C2)OC(=O)NN3CCOCC3
InChI
InChI=1S/C22H33N3O4/c1-22(2,3)17-6-4-16(5-7-17)20(26)23-18-8-10-19(11-9-18)29-21(27)24-25-12-14-28-15-13-25/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,23,26)(H,24,27)
InChIKey
XSLDWDIQZLTRHG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10453818
TTD ID
D0A8UP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hormone sensitive lipase (LIPE) TTLUQ8E LIPS_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Carbazates as potent inhibitors of hormone-sensitive lipase. Bioorg Med Chem Lett. 2004 Apr 5;14(7):1741-4.