iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 431

Identifiers

  • Canonical SMILES: 
    Cc1cc(Nc2ccnc3[C@H](O)CCc23)c(Cl)cc1NCCc1c[nH]c2c(C)cccc12
  • IUPAC name: 
    4-[2-chloro-5-methyl-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C26H27ClN4O/c1-15-4-3-5-18-17(14-30-25(15)18)8-10-28-22-13-20(27)23(12-16(22)2)31-21-9-11-29-26-19(21)6-7-24(26)32/h3-5,9,11-14,24,28,30,32H,6-8,10H2,1-2H3,(H,29,31)/t24-/m1/s1
  • InChiKey: 
    VWZIEKKIVSAMHN-XMMPIXPASA-N

External links


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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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.45 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 446.19 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 5.42
TPSA 72.97
RB 6
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 10 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
WO2009037308 10 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.45
Ta Structure Name Drugbank ID
0.5706 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5706 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5460 9-N-Phenylmethylamino-Tacrine DB03672
0.5270 Serdemetan DB12027
0.5202 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5202 Frovatriptan DB00998
0.5063 Ipidacrine DB13668
0.4870 Tacrine DB00382
0.4683 LTX-109 DB12711
0.4667 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283
0.4641 Selisistat DB13978
0.4627 (R)-tacrine(10)-hupyridone DB04614
0.4627 (S)-tacrine(10)-hupyridone DB04615
0.4590 Mdl-29951 DB04175
0.4527 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid DB07945