iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 38

Identifiers

  • Canonical SMILES: 
    Cc1cc2CN(CCc2c(C)c1C(=O)N[C@@H](CNC(=O)C1CCCCC1)C(O)=O)C(=O)c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C29H34ClN3O5/c1-17-14-21-16-33(28(36)20-8-10-22(30)11-9-20)13-12-23(21)18(2)25(17)27(35)32-24(29(37)38)15-31-26(34)19-6-4-3-5-7-19/h8-11,14,19,24H,3-7,12-13,15-16H2,1-2H3,(H,31,34)(H,32,35)(H,37,38)/t24-/m0/s1
  • InChiKey: 
    YZAIMHYESCSCHY-DEOSSOPVSA-N

External search

Bibliography (1)

Publication Name
Zhong M, Shen W, Barr KJ, Arbitrario JP, Arkin MR, Bui M, Chen T, Cunningham BC, Evanchik MJ, Hanan EJ, Hoch U, Huen K, Hyde J, Kumer JL, Lac T, Lawrence CE, Martell JR, Oslob JD, Paulvannan K, Prabhu S, Silverman JA, Wright J, Yu CH, Zhu J, Flanagan WM. . Discovery of tetrahydroisoquinoline (THIQ) derivatives as potent and orally bioavailable LFA-1/ICAM-1 antagonists. Bioorganic & medicinal chemistry letters. 6j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.27 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 539.22 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 4.57
TPSA 115.81
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
20655213 6j ITAL
P20701
Cellular assay hut-78 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.27
Ta Structure Name Drugbank ID
0.6616 (R)-Praziquantel DB11749
0.6616 Praziquantel DB01058
0.6194 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide DB08344
0.6164 Palonosetron DB00377
0.6144 RU82197 DB03268
0.5874 Semagacestat DB12463
0.5828 Quinaprilat DB14217
0.5608 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB08731
0.5569 RU85053 DB03712
0.5540 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB06922
0.5510 Dexloxiglumide DB04856
0.5473 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.5461 AZD-9056 DB12594
0.5417 Arylomycin A2 DB01934
0.5412 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744