iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1340

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCC(O)CC1
  • IUPAC name: 
    1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidin-4-ol
  • InChi: 
    InChI=1S/C26H27F3N2OS/c1-17(2)21-5-3-4-6-23(21)33-24-8-7-18(15-22(24)26(27,28)29)19-9-12-30-25(16-19)31-13-10-20(32)11-14-31/h3-9,12,15-17,20,32H,10-11,13-14H2,1-2H3
  • InChiKey: 
    KQGLUKKEGLGGPO-UHFFFAOYSA-N

External links


44392017
CHEMBL182126
23248090

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. 16g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.12 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 6.73
TPSA 36.36
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 16g ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.12
Ta Structure Name Drugbank ID
0.4833 Netupitant DB09048
0.4785 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4694 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4571 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4507 Difenpiramide DB13371
0.4439 Fosnetupitant DB14019
0.4419 Tedatioxetine DB12641
0.4386 Ozenoxacin DB12924
0.4331 Periciazine DB01608
0.4329 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4276 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4265 Fenyramidol DB13414
0.4171 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4145 Blonanserin DB09223
0.4136 XL-888 DB12981