iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1197

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCC[C@H]1CO
  • IUPAC name: 
    [1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]pyrrolidin-2-yl]methanol
  • InChi: 
    InChI=1S/C26H27F3N2OS/c1-17(2)21-7-3-4-8-23(21)33-24-10-9-18(14-22(24)26(27,28)29)19-11-12-30-25(15-19)31-13-5-6-20(31)16-32/h3-4,7-12,14-15,17,20,32H,5-6,13,16H2,1-2H3/t20-/m0/s1
  • InChiKey: 
    XIHFTDUKDIRRKY-FQEVSTJZSA-N

External links


44391965
CHEMBL362260
23248049

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. 16x

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.58 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 472.18 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 7.19
TPSA 36.36
RB 7
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 16x ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.58
Ta Structure Name Drugbank ID
0.4880 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4757 Netupitant DB09048
0.4706 Fenyramidol DB13414
0.4420 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4416 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4383 LGD2941 DB05234
0.4378 Fosnetupitant DB14019
0.4324 Difenpiramide DB13371
0.4237 Ozenoxacin DB12924
0.4162 Blonanserin DB09223
0.4141 AZD-4017 DB14875
0.4136 Sonidegib DB09143
0.4136 NS-018 DB12784
0.4129 Ulixertinib DB13930
0.4118 Tedatioxetine DB12641