iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 836

Identifiers

  • Canonical SMILES: 
    OCCC1CCN(CC1)c1cc(ccn1)-c1ccc(Sc2ccc3OCCOc3c2)c(c1)C(F)(F)F
  • IUPAC name: 
    2-[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidin-4-yl]ethanol
  • InChi: 
    InChI=1S/C27H27F3N2O3S/c28-27(29,30)22-15-19(1-4-25(22)36-21-2-3-23-24(17-21)35-14-13-34-23)20-5-9-31-26(16-20)32-10-6-18(7-11-32)8-12-33/h1-5,9,15-18,33H,6-8,10-14H2
  • InChiKey: 
    ZMYOKTHPJKLGOG-UHFFFAOYSA-N

External links


21906760
CHEMBL182877
10657264

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. 18i

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.88 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 516.17 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.83
TPSA 54.82
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 18i ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.88
Ta Structure Name Drugbank ID
0.4813 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4530 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4346 ORM-13070 C-11 DB15324
0.4201 Bitopertin DB12426
0.4167 Netupitant DB09048
0.4083 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
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
0.4043 Dorsomorphin DB08597
0.4034 Periciazine DB01608
0.4010 Lecozotan DB12540
0.3980 Neladenoson bialanate DB13138
0.3971 E-6005 DB12776
0.3962 AZD-4017 DB14875
0.3958 Ozenoxacin DB12924