iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 625

Identifiers

  • Canonical SMILES: 
    OC(=O)C1CCN(CC1)c1cc(ccn1)-c1ccc(Sc2ccc3OCCOc3c2)c(c1)C(F)(F)F
  • IUPAC name: 
    1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidine-4-carboxylic acid
  • InChi: 
    InChI=1S/C26H23F3N2O4S/c27-26(28,29)20-13-17(1-4-23(20)36-19-2-3-21-22(15-19)35-12-11-34-21)18-5-8-30-24(14-18)31-9-6-16(7-10-31)25(32)33/h1-5,8,13-16H,6-7,9-12H2,(H,32,33)
  • InChiKey: 
    GRRUUHVYLVKVPJ-UHFFFAOYSA-N

External links


10142564
CHEMBL360918
8318074

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. 18k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.15 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 516.13 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.17
TPSA 71.89
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 18k ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.15
Ta Structure Name Drugbank ID
0.4767 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4570 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4340 AZD-4017 DB14875
0.4315 ORM-13070 C-11 DB15324
0.4210 Netupitant DB09048
0.4178 Bitopertin DB12426
0.4108 Neladenoson bialanate DB13138
0.4057 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4021 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4019 E-6005 DB12776
0.4010 Ozenoxacin DB12924
0.3991 Lecozotan DB12540
0.3983 GSK-1292263 DB12627
0.3966 Cadazolid DB11847
0.3924 Lumacaftor DB09280