iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 695

Identifiers

  • Canonical SMILES: 
    COc1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCC(CC1)C(N)=O
  • IUPAC name: 
    1-[4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidine-4-carboxamide
  • InChi: 
    InChI=1S/C25H24F3N3O2S/c1-33-20-4-2-3-5-22(20)34-21-7-6-17(14-19(21)25(26,27)28)18-8-11-30-23(15-18)31-12-9-16(10-13-31)24(29)32/h2-8,11,14-16H,9-10,12-13H2,1H3,(H2,29,32)
  • InChiKey: 
    QMCLITAQOBPTQP-UHFFFAOYSA-N

External links


44391961
CHEMBL182453
23248046

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. 17j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.85 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 487.15 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 5.28
TPSA 68.45
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 17j ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.85
Ta Structure Name Drugbank ID
0.5706 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4709 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4607 Netupitant DB09048
0.4529 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4430 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4372 AZD-4017 DB14875
0.4251 Fosnetupitant DB14019
0.4176 Ozenoxacin DB12924
0.4171 XL-888 DB12981
0.4167 Evobrutinib DB15170
0.4130 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4118 Lumacaftor DB09280
0.4082 Sonidegib DB09143
0.4065 Bitopertin DB12426
0.4064 Difenpiramide DB13371