iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 887

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(NC(=O)c2cccc(Cc3cccc(F)c3)c2)c(Cc2ccc(cc2)C#N)c1
  • IUPAC name: 
    3-[(4-cyanophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]benzoyl]amino]benzoic acid
  • InChi: 
    InChI=1S/C29H21FN2O3/c30-26-6-2-4-22(16-26)13-21-3-1-5-23(15-21)28(33)32-27-12-11-24(29(34)35)17-25(27)14-19-7-9-20(18-31)10-8-19/h1-12,15-17H,13-14H2,(H,32,33)(H,34,35)
  • InChiKey: 
    GMSVQYDCHDOBPA-UHFFFAOYSA-N

External links


11634068
9808812

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(5,9)

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.57 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(5,9) MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 4.57
Ta Structure Name Drugbank ID
0.4928 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4797 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile DB07511
0.4789 3-Fluoro-4-{[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)acetyl]amino}benzoic acid DB07031
0.4789 3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid DB07294
0.4771 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine DB02398
0.4691 IRX-5183 DB05653
0.4667 OPC-28326 DB05461
0.4651 Tamibarotene DB04942
0.4615 Acedoben DB04500
0.4587 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine DB01977
0.4553 GTX-758 DB14969
0.4495 Tacedinaline DB12291
0.4476 Encainide DB01228
0.4444 CP1-1189 DB12311
0.4416 Fludiazepam DB01567