iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 764

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1csc(NCCN2CCOCC2)n1
  • IUPAC name: 
    N-(2-morpholin-4-ylethyl)-4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
  • InChi: 
    InChI=1S/C25H28F3N3OS2/c1-17(2)19-5-3-4-6-22(19)34-23-8-7-18(15-20(23)25(26,27)28)21-16-33-24(30-21)29-9-10-31-11-13-32-14-12-31/h3-8,15-17H,9-14H2,1-2H3,(H,29,30)
  • InChiKey: 
    VRRZPNMTWFUQEJ-UHFFFAOYSA-N

External links


16117554
CHEMBL180097
10657311

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. 20c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 4.92 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 507.16 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 6.93
TPSA 37.39
RB 9
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 20c ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 4.92
Ta Structure Name Drugbank ID
0.4483 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid DB07616
0.4333 Lintitript DB04867
0.4178 Vedroprevir DB12037
0.4160 Lusutrombopag DB13125
0.4121 4-(2-amino-1,3-thiazol-4-yl)phenol DB07292
0.4091 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER DB08540
0.4087 Pritelivir DB11844
0.4000 Masitinib DB11526
0.3993 Ciluprevir DB05868
0.3973 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide DB07358
0.3968 (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
0.3934 Faldaprevir DB11808
0.3850 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide DB08118
0.3793 Ziritaxestat DB15403
0.3769 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