iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1567

Identifiers

  • Canonical SMILES: 
    COc1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CC[C@@H](O)C1
  • IUPAC name: 
    1-[4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]pyrrolidin-3-ol
  • InChi: 
    InChI=1S/C23H21F3N2O2S/c1-30-19-4-2-3-5-21(19)31-20-7-6-15(12-18(20)23(24,25)26)16-8-10-27-22(13-16)28-11-9-17(29)14-28/h2-8,10,12-13,17,29H,9,11,14H2,1H3/t17-/m1/s1
  • InChiKey: 
    ROCDTGHUIQLNBL-QGZVFWFLSA-N

External links


44392029
CHEMBL183226
23248102

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. 17a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.11 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 446.13 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.27
TPSA 45.59
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 17a ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.11
Ta Structure Name Drugbank ID
0.5556 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4479 Netupitant DB09048
0.4400 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4398 Sonidegib DB09143
0.4389 ABL-001 DB12597
0.4231 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4138 Fenyramidol DB13414
0.4135 Fosnetupitant DB14019
0.4121 Ozenoxacin DB12924
0.4021 Rosiglitazone DB00412
0.4012 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4011 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE DB08389
0.3977 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.3954 Bitopertin DB12426
0.3946 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine DB08536