Details of the Drug

General Information of Drug (ID: DMIF4VJ)

Drug Name
SB-201993
Synonyms
SB-201993; UNII-4TWC061LPM; 4TWC061LPM; CHEMBL422598; SB 201993; AC1O5KJ7; SCHEMBL1893839; SCHEMBL1893835; sb201993; BDBM50037385; (E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid; L009321; 3-[[6-[(E)-3-hydroxy-3-oxoprop-1-enyl]-5-[8-(4-methoxyphenyl)octoxy]pyridin-2-yl]methylsulfanylmethyl]benzoic acid; 3-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid; Benzoic acid, 3-((((6-(2-carboxyethenyl)-5-((8-(4-m
Indication
Disease Entry ICD 11 Status REF
Psoriasis vulgaris EA90 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 563.7
Logarithm of the Partition Coefficient (xlogp) 7.1
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C32H37NO6S
IUPAC Name
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]pyridin-2-yl]methylsulfanylmethyl]benzoic acid
Canonical SMILES
COC1=CC=C(C=C1)CCCCCCCCOC2=C(N=C(C=C2)CSCC3=CC(=CC=C3)C(=O)O)/C=C/C(=O)O
InChI
InChI=1S/C32H37NO6S/c1-38-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-39-30-18-14-27(33-29(30)17-19-31(34)35)23-40-22-25-10-8-11-26(21-25)32(36)37/h8,10-19,21H,2-7,9,20,22-23H2,1H3,(H,34,35)(H,36,37)/b19-17+
InChIKey
QQUXZUFSDIOIFJ-HTXNQAPBSA-N
Cross-matching ID
PubChem CID
6435820
CAS Number
150399-22-7
TTD ID
D0B6JV

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Psoriasis vulgaris
ICD Disease Classification EA90
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003335)
2 (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.