iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1168

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(NC(=O)c2cccc(Cc3ccccc3C#N)c2)c(Cc2ccc(F)cc2)c1
  • IUPAC name: 
    4-[[3-[(2-cyanophenyl)methyl]benzoyl]amino]-3-[(4-fluorophenyl)methyl]benzoic acid
  • InChi: 
    InChI=1S/C29H21FN2O3/c30-26-11-8-19(9-12-26)14-25-17-23(29(34)35)10-13-27(25)32-28(33)22-7-3-4-20(16-22)15-21-5-1-2-6-24(21)18-31/h1-13,16-17H,14-15H2,(H,32,33)(H,34,35)
  • InChiKey: 
    MUDBDKCNDANQLB-UHFFFAOYSA-N

External links


11518327
9693115

External search

Bibliography (1)

Publication Name
Lu F, Chi SW, Kim DH, Han KH, Kuntz ID, Guy RK. . Proteomimetic libraries: design, synthesis, and evaluation of p53-MDM2 interaction inhibitors. Journal of combinatorial chemistry. 11(7,6)

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 464.15 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 6.91
TPSA 90.19
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
16677000 11(7,6) MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 4.92
Ta Structure Name Drugbank ID
0.4800 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile DB07511
0.4769 Tamibarotene DB04942
0.4695 IRX-5183 DB05653
0.4643 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine DB02398
0.4589 3-Fluoro-4-{[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)acetyl]amino}benzoic acid DB07031
0.4589 3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid DB07294
0.4486 Acedoben DB04500
0.4464 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine DB01977
0.4460 OPC-28326 DB05461
0.4420 PF-05105679 DB15450
0.4414 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4395 Ivacaftor DB08820
0.4395 Deutivacaftor DB15141
0.4390 BI-671800 DB12524
0.4385 Indoprofen DB08951