iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 223

Identifiers

  • Canonical SMILES: 
    COc1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCC(CO)CC1
  • IUPAC name: 
    [1-[4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidin-4-yl]methanol
  • InChi: 
    InChI=1S/C25H25F3N2O2S/c1-32-21-4-2-3-5-23(21)33-22-7-6-18(14-20(22)25(26,27)28)19-8-11-29-24(15-19)30-12-9-17(16-31)10-13-30/h2-8,11,14-15,17,31H,9-10,12-13,16H2,1H3
  • InChiKey: 
    RLTHAIWBVZSQOO-UHFFFAOYSA-N

External links


21906803
CHEMBL362239
10657324

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. 17h

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.10 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 474.16 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.79
TPSA 45.59
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 17h ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.10
Ta Structure Name Drugbank ID
0.5655 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4647 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4474 Netupitant DB09048
0.4452 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4379 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4315 AZD-4017 DB14875
0.4302 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4190 Ozenoxacin DB12924
0.4126 Fosnetupitant DB14019
0.4124 Dorsomorphin DB08597
0.4088 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine DB08536
0.4042 E-6005 DB12776
0.4038 Sitamaquine DB04909
0.4036 Periciazine DB01608
0.4021 Sonidegib DB09143