Details of the Drug

General Information of Drug (ID: DM3S5UC)

Drug Name
ML-3163
Synonyms
ML 3163; CHEMBL111456; 4-[5-(4-Fluorophenyl)-2-(4-methanesulfinyl-benzylsulfanyl)-3H-imidazol-4-yl]pyridine; SCHEMBL4106398; BDBM50114690; IN1229; 4-[5-(4-Fluoro-phenyl)-2-(4-methanesulfinyl-benzylsulfanyl)-1H-imidazol-4-yl]-pyridine; 4-(2-(4-(methylsulfinyl)benzylthio)-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyridine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 423.5
Topological Polar Surface Area (xlogp) 3.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H18FN3OS2
IUPAC Name
4-[4-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-5-yl]pyridine
Canonical SMILES
CS(=O)C1=CC=C(C=C1)CSC2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H18FN3OS2/c1-29(27)19-8-2-15(3-9-19)14-28-22-25-20(16-4-6-18(23)7-5-16)21(26-22)17-10-12-24-13-11-17/h2-13H,14H2,1H3,(H,25,26)
InChIKey
PRYUWQSCZBKGMW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9845197
TTD ID
D08DSJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Albendazole monooxygenase (CYP3A4) TTXV4FI CP3A4_HUMAN Inhibitor [2]
Debrisoquine 4-hydroxylase (CYP2D6) TTVG215 CP2D6_HUMAN Inhibitor [2]
MAP kinase p38 (MAPK12) TTYT93M MK12_HUMAN Inhibitor [1]
Stress-activated protein kinase 2a (p38 alpha) TTQBR95 MK14_HUMAN Inhibitor [1]
Stress-activated protein kinase 2b (p38 beta) TT73U6C MK11_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Albendazole monooxygenase (CYP3A4) DTT CYP3A4 1.02E-14 -3.12 -2.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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20 Efficacy, pharmacodynamics, and safety of VX-702, a novel p38 MAPK inhibitor, in rheumatoid arthritis: results of two randomized, double-blind, placebo-controlled clinical studies. Arthritis Rheum. 2009 May;60(5):1232-41.
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