iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 187

Identifiers

  • Canonical SMILES: 
    COc1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCC(CCO)CC1
  • IUPAC name: 
    2-[1-[4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidin-4-yl]ethanol
  • InChi: 
    InChI=1S/C26H27F3N2O2S/c1-33-22-4-2-3-5-24(22)34-23-7-6-19(16-21(23)26(27,28)29)20-8-12-30-25(17-20)31-13-9-18(10-14-31)11-15-32/h2-8,12,16-18,32H,9-11,13-15H2,1H3
  • InChiKey: 
    VMYQJXMFOGNDIJ-UHFFFAOYSA-N

External links


21906786
CHEMBL183884
10657296

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. 17i

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.95 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 488.17 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 6.16
TPSA 45.59
RB 8
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 17i ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.95
Ta Structure Name Drugbank ID
0.5689 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4762 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4497 Netupitant DB09048
0.4480 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4405 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4326 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4264 AZD-4017 DB14875
0.4214 Ozenoxacin DB12924
0.4148 Dorsomorphin DB08597
0.4146 Fosnetupitant DB14019
0.4146 Periciazine DB01608
0.4111 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine DB08536
0.4103 Intoplicine DB12868
0.4064 Sitamaquine DB04909
0.4062 E-6005 DB12776