Details of the Drug

General Information of Drug (ID: DMG2NI9)

Drug Name
CPS125
Synonyms CPS125; GTPL6369; SCHEMBL15257793
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 416.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H28N4O3S
IUPAC Name
(1R,2S,5R)-5-methyl-2-propan-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]cyclohexane-1-carboxamide
Canonical SMILES
C[C@@H]1CC[C@H]([C@@H](C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3)C(C)C
InChI
InChI=1S/C21H28N4O3S/c1-14(2)18-10-5-15(3)13-19(18)20(26)24-16-6-8-17(9-7-16)29(27,28)25-21-22-11-4-12-23-21/h4,6-9,11-12,14-15,18-19H,5,10,13H2,1-3H3,(H,24,26)(H,22,23,25)/t15-,18+,19-/m1/s1
InChIKey
IIVDSKOVPRNBND-AYOQOUSVSA-N
Cross-matching ID
PubChem CID
56929387
ChEBI ID
CHEMBL5271325
TTD ID
D0G8FU
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Long transient receptor potential channel 8 (TRPM8) TTXDKTO TRPM8_HUMAN Activator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6369).
2 Characterization of selective TRPM8 ligands and their structure activity response (S.A.R) relationship. J Pharm Pharm Sci. 2010;13(2):242-53.