iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1256

Identifiers

  • Canonical SMILES: 
    CC(C)n1cc(nn1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc(Cl)cc1)C(O)=O
  • InChi: 
    InChI=1S/C26H25Cl3N6O5/c1-13(2)35-12-20(32-33-35)23(36)30-10-19(26(39)40)31-24(37)21-18(28)9-15-11-34(8-7-17(15)22(21)29)25(38)14-3-5-16(27)6-4-14/h3-6,9,12-13,19H,7-8,10-11H2,1-2H3,(H,30,36)(H,31,37)(H,39,40)/t19-/m0/s1
  • InChiKey: 
    MTQRDYMEBCVPBA-IBGZPJMESA-N

External links


168317811

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. 1p

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.23 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 606.10 g/mol
HBA 11
HBD 3
HBA + HBD 14
AlogP 3.69
TPSA 146.52
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
21109434 1p ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.23
Ta Structure Name Drugbank ID
0.5122 Carboxyamidotriazole DB11960
0.5040 JNJ-54175446 DB15358
0.4934 Lifitegrast DB11611
0.4882 N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE DB07878
0.4857 PF-06821497 DB14799
0.4785 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4528 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4467 Quinaprilat DB14217
0.4372 Moexiprilat DB14210
0.4346 Rufinamide DB06201
0.4293 Semagacestat DB12463
0.4286 Histrelin DB06788
0.4279 Quinapril DB00881
0.4278 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB08731
0.4264 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID DB07663