iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 644

Identifiers

  • Canonical SMILES: 
    OCC1CCN(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-yl]methanol
  • InChi: 
    InChI=1S/C26H25F3N2O3S/c27-26(28,29)21-13-18(19-5-8-30-25(14-19)31-9-6-17(16-32)7-10-31)1-4-24(21)35-20-2-3-22-23(15-20)34-12-11-33-22/h1-5,8,13-15,17,32H,6-7,9-12,16H2
  • InChiKey: 
    HYBFJADVMPQZEV-UHFFFAOYSA-N

External links


21906802
CHEMBL183570
10657322

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. 18h

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.41 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 502.15 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.46
TPSA 54.82
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 18h ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.41
Ta Structure Name Drugbank ID
0.4787 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4426 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4323 ORM-13070 C-11 DB15324
0.4182 Bitopertin DB12426
0.4146 Netupitant DB09048
0.4059 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4042 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4022 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4021 Dorsomorphin DB08597
0.4009 AZD-4017 DB14875
0.3990 Lecozotan DB12540
0.3982 GSK-1292263 DB12627
0.3966 Neladenoson bialanate DB13138
0.3951 E-6005 DB12776
0.3938 Ozenoxacin DB12924