iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1333

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCC[C@@H](C1)C(O)=O
  • IUPAC name: 
    1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidine-3-carboxylic acid
  • InChi: 
    InChI=1S/C27H27F3N2O2S/c1-17(2)21-7-3-4-8-23(21)35-24-10-9-18(14-22(24)27(28,29)30)19-11-12-31-25(15-19)32-13-5-6-20(16-32)26(33)34/h3-4,7-12,14-15,17,20H,5-6,13,16H2,1-2H3,(H,33,34)/t20-/m0/s1
  • InChiKey: 
    SKCJPAKVOZQNSP-FQEVSTJZSA-N

External links


168317996
11544251

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. 16k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.37 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 500.17 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 6.04
TPSA 53.43
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 16k ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.37
Ta Structure Name Drugbank ID
0.5060 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4762 Netupitant DB09048
0.4522 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4518 AZD-4017 DB14875
0.4437 Difenpiramide DB13371
0.4432 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4390 Fosnetupitant DB14019
0.4333 Ozenoxacin DB12924
0.4277 Periciazine DB01608
0.4242 XL-888 DB12981
0.4205 PF-00356231 DB03367
0.4195 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4157 Otamixaban DB06635
0.4143 Tedatioxetine DB12641
0.4136 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809