Details of the Drug

General Information of Drug (ID: DMLI1YR)

Drug Name
PMID25666693-Compound-59
Indication
Disease Entry ICD 11 Status REF
Cancer related pain MG30 Patented [1]
Inflammatory pain MG30.42 Patented [1]
Neuropathic pain 8E43.0 Patented [1]
Osteoarthritis pain MG30.31 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 510.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H22F4N4O3S
IUPAC Name
1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
Canonical SMILES
CC1=CC(=CC=C1)C2=C(C=CC(=N2)C(F)(F)F)CNC(=O)NC3=CC(=C(C=C3)CNS(=O)(=O)C)F
InChI
InChI=1S/C23H22F4N4O3S/c1-14-4-3-5-15(10-14)21-17(7-9-20(31-21)23(25,26)27)12-28-22(32)30-18-8-6-16(19(24)11-18)13-29-35(2,33)34/h3-11,29H,12-13H2,1-2H3,(H2,28,30,32)
InChIKey
RKDUDSFOPJMGMR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71539690
TTD ID
D0J9CS
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transient receptor potential cation channel V1 (TRPV1) TTMI6F5 TRPV1_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Transient receptor potential vanilloid type 1 antagonists: a patent review (2011 - 2014).Expert Opin Ther Pat. 2015 Mar;25(3):291-318.