Details of the Drug

General Information of Drug (ID: DMROSHN)

Drug Name
Velneperit
Synonyms
Velneperit; 342577-38-2; S-2367; UNII-09BQ2KJ22J; 09BQ2KJ22J; Velneperit [USAN:INN]; Velneperit (USAN/INN); SCHEMBL2806595; SCHEMBL13204979; SCHEMBL10114559; CHEMBL2016681; SCHEMBL10134095; BCP16623; BDBM50380914; AKOS027338754; ZINC257354192; DB12889; CS-5388; KB-81432; HY-14423; BC282913; D08026; 577V382; S-2367;S2367;S 2367; trans-4-(((1,1-Dimethylethyl)sulfonyl)amino)-N-(5-(trifluoromethyl)pyridin-2-yl)cyclohexanecarboxamide; Cyclohexanecarboxamide, 4-(((1,1-dimethylethyl)sulfonyl)amino)-N-(5-(trifluoromethyl)-2-pyridinyl)-, tr
Indication
Disease Entry ICD 11 Status REF
Obesity 5B81 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 407.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H24F3N3O3S
IUPAC Name
4-(tert-butylsulfonylamino)-N-[5-(trifluoromethyl)pyridin-2-yl]cyclohexane-1-carboxamide
Canonical SMILES
CC(C)(C)S(=O)(=O)NC1CCC(CC1)C(=O)NC2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)
InChIKey
WGEWUYACXPEFPO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
20629114
CAS Number
342577-38-2
DrugBank ID
DB12889
TTD ID
D0K4NZ
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuropeptide Y receptor type 5 (NPY5R) TTY6EWA NPY5R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Obesity
ICD Disease Classification 5B81
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neuropeptide Y receptor type 5 (NPY5R) DTT NPY5R 7.49E-01 1.19E-02 0.03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New and emerging drug molecules against obesity. J Cardiovasc Pharmacol Ther. 2014 Jan;19(1):65-76.
2 Clinical pipeline report, company report or official report of Shionogi (2011).