iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 536

Identifiers

  • Canonical SMILES: 
    COc1c(Nc2ccnc3[C@@H](O)CCc23)ccc(NCCc2c[nH]c3c(cccc23)C(C)(C)O)c1F
  • IUPAC name: 
    4-[3-fluoro-4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-2-methoxyanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C28H31FN4O3/c1-28(2,35)19-6-4-5-17-16(15-32-25(17)19)11-13-30-21-8-9-22(27(36-3)24(21)29)33-20-12-14-31-26-18(20)7-10-23(26)34/h4-6,8-9,12,14-15,23,30,32,34-35H,7,10-11,13H2,1-3H3,(H,31,33)/t23-/m0/s1
  • InChiKey: 
    IITQGAFQGWUZMO-QHCPKHFHSA-N

External links


168318178

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. 63

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.13 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 490.24 g/mol
HBA 7
HBD 5
HBA + HBD 12
AlogP 3.71
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 63 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2009037308 63 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 7.13
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