iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1067

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1csc(n1)N1CCN(CC1)C(C)=O
  • IUPAC name: 
    1-[4-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
  • InChi: 
    InChI=1S/C25H26F3N3OS2/c1-16(2)19-6-4-5-7-22(19)34-23-9-8-18(14-20(23)25(26,27)28)21-15-33-24(29-21)31-12-10-30(11-13-31)17(3)32/h4-9,14-16H,10-13H2,1-3H3
  • InChiKey: 
    WGYZXTCUEIZSAP-UHFFFAOYSA-N

External links


16117549
CHEMBL362178
17274766

External search

Bibliography (1)

Publication Name
Wang GT, Wang S, Gentles R, Sowin T, Leitza S, Reilly EB, von Geldern TW. . Amino-substituted heterocycles as isosteres of trans-cinnamides: design and synthesis of heterocyclic biaryl sulfides as potent antagonists of LFA-1/ICAM-1 binding. Bioorganic & medicinal chemistry letters. 20a

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 1 0 0

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.52 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 505.15 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 6.84
TPSA 36.44
RB 6
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15582439 20a ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.4546 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid DB07616
0.4506 Lintitript DB04867
0.4370 Lusutrombopag DB13125
0.4354 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide DB07358
0.4299 Masitinib DB11526
0.4277 4-(2-amino-1,3-thiazol-4-yl)phenol DB07292
0.4260 Pritelivir DB11844
0.4213 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide DB08118
0.4195 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER DB08540
0.4122 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE DB07406
0.4061 Troriluzole DB15079
0.3968 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide DB07359
0.3932 Ciluprevir DB05868
0.3925 Vedroprevir DB12037
0.3911 Amcasertib DB14866