iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 976

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCCC1
  • IUPAC name: 
    4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylpyridine
  • InChi: 
    InChI=1S/C25H25F3N2S/c1-17(2)20-7-3-4-8-22(20)31-23-10-9-18(15-21(23)25(26,27)28)19-11-12-29-24(16-19)30-13-5-6-14-30/h3-4,7-12,15-17H,5-6,13-14H2,1-2H3
  • InChiKey: 
    ROTGVBIACJDGCI-UHFFFAOYSA-N

External links


44392037
CHEMBL181343
23248109

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. 16a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.60 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 442.17 g/mol
HBA 2
HBD 0
HBA + HBD 2
AlogP 7.82
TPSA 16.13
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 16a ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.60
Ta Structure Name Drugbank ID
0.5118 Netupitant DB09048
0.4759 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4737 Difenpiramide DB13371
0.4713 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4677 Fosnetupitant DB14019
0.4488 Fenyramidol DB13414
0.4476 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4406 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4309 Tedatioxetine DB12641
0.4303 Ozenoxacin DB12924
0.4216 Blonanserin DB09223
0.4214 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE DB07993
0.4190 NS-018 DB12784
0.4173 Triflupromazine DB00508
0.4167 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969