iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 255

Identifiers

  • Canonical SMILES: 
    COc1c(Nc2ccnc3[C@@H](O)CCc23)ccc(NCCc2c[nH]c3c(CO)cccc23)c1F
  • IUPAC name: 
    4-[3-fluoro-4-[2-[7-(hydroxymethyl)-1H-indol-3-yl]ethylamino]-2-methoxyanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C26H27FN4O3/c1-34-26-21(31-19-10-12-29-25-18(19)5-8-22(25)33)7-6-20(23(26)27)28-11-9-15-13-30-24-16(14-32)3-2-4-17(15)24/h2-4,6-7,10,12-13,22,28,30,32-33H,5,8-9,11,14H2,1H3,(H,29,31)/t22-/m0/s1
  • InChiKey: 
    WYFMKEQCIHBTJO-QFIPXVFZSA-N

External links


168318261

External search

Bibliography (1)

Publication Name
Virginie Sophie Poncelet, Sophie Coupa, Pierre-Henri Storck, Bruno Schoentjes, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. 62

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.04 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 462.21 g/mol
HBA 7
HBD 5
HBA + HBD 12
AlogP 3.01
TPSA 102.43
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009037308 62 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2009037308 62 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 6.04
Ta Structure Name Drugbank ID
0.4919 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4919 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4817 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4817 Frovatriptan DB00998
0.4783 9-N-Phenylmethylamino-Tacrine DB03672
0.4643 Serdemetan DB12027
0.4562 Nadifloxacin DB12447
0.4494 Ipidacrine DB13668
0.4450 Etrasimod DB14766
0.4434 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283
0.4330 LTX-109 DB12711
0.4317 Cebranopadol DB12830
0.4312 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid DB07945
0.4310 Tacrine DB00382
0.4278 Oxypertine DB13403