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
ChEBI ID
CHEMBL422598
CAS Number
150399-22-7
TTD ID
D0B6JV
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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]
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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.