iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 635

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCC(CCO)CC1
  • IUPAC name: 
    2-[1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidin-4-yl]ethanol
  • InChi: 
    InChI=1S/C28H31F3N2OS/c1-19(2)23-5-3-4-6-25(23)35-26-8-7-21(17-24(26)28(29,30)31)22-9-13-32-27(18-22)33-14-10-20(11-15-33)12-16-34/h3-9,13,17-20,34H,10-12,14-16H2,1-2H3
  • InChiKey: 
    MPPICRKUKRZKSE-UHFFFAOYSA-N

External links


44392046
CHEMBL361112
23248117

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. 16i

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.80 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 500.21 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 7.56
TPSA 36.36
RB 8
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 16i ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.80
Ta Structure Name Drugbank ID
0.5000 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4860 Netupitant DB09048
0.4726 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4598 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4567 Tedatioxetine DB12641
0.4539 Difenpiramide DB13371
0.4462 Fosnetupitant DB14019
0.4368 AZD-4017 DB14875
0.4359 Periciazine DB01608
0.4356 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4328 Ozenoxacin DB12924
0.4305 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4296 Fenyramidol DB13414
0.4233 XL-888 DB12981
0.4216 NS-018 DB12784