iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 806

Identifiers

  • Canonical SMILES: 
    OC1CCN(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]piperidin-4-ol
  • InChi: 
    InChI=1S/C25H23F3N2O3S/c26-25(27,28)20-13-16(17-5-8-29-24(14-17)30-9-6-18(31)7-10-30)1-4-23(20)34-19-2-3-21-22(15-19)33-12-11-32-21/h1-5,8,13-15,18,31H,6-7,9-12H2
  • InChiKey: 
    JYSZXOVIWSXAMG-UHFFFAOYSA-N

External links


21906794
CHEMBL181271
10657309

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. 18g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.52 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 488.14 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.00
TPSA 54.82
RB 5
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 18g ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.52
Ta Structure Name Drugbank ID
0.4813 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4497 ORM-13070 C-11 DB15324
0.4372 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4201 Bitopertin DB12426
0.4167 Netupitant DB09048
0.4124 Neladenoson bialanate DB13138
0.4083 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4078 Lecozotan DB12540
0.4062 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4044 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4033 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE DB08543
0.3958 Ozenoxacin DB12924
0.3955 Periciazine DB01608
0.3902 E-6005 DB12776
0.3895 Dorsomorphin DB08597