Details of the Drug

General Information of Drug (ID: DMGNZUX)

• Drug Name: SB-201146
• Synonyms: CHEMBL112338; SB-201146; AC1O5RO8; SCHEMBL13696780; BDBM50042182; L009515; (E)-3-{6-(3-Amino-benzenesulfinylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid; 3-{6-(3-Amino-benzenesulfinylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid; (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]pyridin-2-yl]prop-2-enoic acid; (E)-3-[[8-(4-Methoxyphenyl)octyl]oxy]-6-[[(3-aminophenyl)sulfinyl]methyl]pyridine-2-propenoic acid
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 542.6
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 16
  Hydrogen Bond Donor Count; 1
  Hydrogen Bond Acceptor Count; 8
• Chemical Identifiers:
  Formula: C30H35LiN2O5S
  IUPAC Name: lithium;(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]pyridin-2-yl]prop-2-enoate
  Canonical SMILES: [Li+].COC1=CC=C(C=C1)CCCCCCCCOC2=C(N=C(C=C2)CS(=O)C3=CC=CC(=C3)N)/C=C/C(=O)[O-]
  InChI: InChI=1S/C30H36N2O5S.Li/c1-36-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-37-29-18-14-25(32-28(29)17-19-30(33)34)22-38(35)27-11-8-10-24(31)21-27;/h8,10-19,21H,2-7,9,20,22,31H2,1H3,(H,33,34);/q;+1/p-1/b19-17+
  InChIKey: RVRATNAADXHAQO-ZJSKVYKZSA-M
• Cross-matching ID:
  PubChem CID: 23675456
  CAS Number: 141311-11-7
  TTD ID: D04AWZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene B4 receptor 1 (LTB4R)	TTN53ZF	LT4R1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Leukotriene B4 receptor 1 (LTB4R)	DTT	LTB4R	3.40E-01	0.21	0.53

References

• [1] (E)-3-[6-[[(2,6-dichlorophenyl)thio]methyl]-3-(2-phenylethoxy)-2- pyridinyl]-2-propenoic acid: a high-affinity leukotriene B4 receptor antagonist w... J Med Chem. 1996 Sep 13;39(19):3837-41.