Details of the Drug

General Information of Drug (ID: DMXJY6W)

• Drug Name: ML-3375
• Synonyms: ML-3375; CHEMBL113419; SCHEMBL4460547; SCHEMBL13712659; ZINC13491685; BDBM50119524; 4-(4-(4-fluorophenyl)-2-(methylthio)-1H-imidazol-5-yl)pyridine; 2-(Methylthio)-4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazole

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 285.3
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C15H12FN3S
  IUPAC Name: 4-[4-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-5-yl]pyridine
  Canonical SMILES: CSC1=NC(=C(N1)C2=CC=NC=C2)C3=CC=C(C=C3)F
  InChI: InChI=1S/C15H12FN3S/c1-20-15-18-13(10-2-4-12(16)5-3-10)14(19-15)11-6-8-17-9-7-11/h2-9H,1H3,(H,18,19)
  InChIKey: IKQIPPKRAFLUKQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9795838
  TTD ID: D09HBZ

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	[1]
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 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

References

• [1] Novel substituted pyridinyl imidazoles as potent anticytokine agents with low activity against hepatic cytochrome P450 enzymes. J Med Chem. 2003 Jul 17;46(15):3230-44.