iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 407

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H](CNC(=O)c1c[nH]cn1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C24H20Cl3N5O5/c25-14-3-1-12(2-4-14)23(35)32-6-5-15-13(10-32)7-16(26)19(20(15)27)22(34)31-18(24(36)37)9-29-21(33)17-8-28-11-30-17/h1-4,7-8,11,18H,5-6,9-10H2,(H,28,30)(H,29,33)(H,31,34)(H,36,37)/t18-/m0/s1
  • InChiKey: 
    ZZMFLGPBCMRCTQ-SFHVURJKSA-N

External links


168318223

External search

Bibliography (1)

Publication Name
Zhong M, Hanan EJ, Shen W, Bui M, Arkin MR, Barr KJ, Evanchik MJ, Hoch U, Hyde J, Martell JR, Oslob JD, Paulvannan K, Prabhu S, Silverman JA, Wright J, Yu CH, Zhu J, Flanagan WM. . Structure-activity relationship (SAR) of the α-amino acid residue of potent tetrahydroisoquinoline (THIQ)-derived LFA-1/ICAM-1 antagonists. Bioorganic & medicinal chemistry letters. 1l

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.37 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 563.05 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 1.87
TPSA 144.49
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
21109434 1l ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.37
Ta Structure Name Drugbank ID
0.5404 Alosetron DB00969
0.5164 Lifitegrast DB11611
0.5130 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.5000 PF-06821497 DB14799
0.4891 PF-03463275 DB11993
0.4885 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4772 L-778123 DB07227
0.4703 CP-320626 DB03383
0.4636 Eluxadoline DB09272
0.4607 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB06922
0.4581 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB08731
0.4546 Saquinavir DB01232
0.4515 Histrelin DB06788
0.4513 Bortezomib DB00188
0.4481 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID DB07663