iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 341

Identifiers

  • Canonical SMILES: 
    CCOc1cc(Nc2ccnc3[C@@H](O)CCc23)ccc1NCCc1c[nH]c2cc(OC)ccc12
  • IUPAC name: 
    4-[3-ethoxy-4-[2-(6-methoxy-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C27H30N4O3/c1-3-34-26-14-18(31-22-11-13-29-27-21(22)7-9-25(27)32)4-8-23(26)28-12-10-17-16-30-24-15-19(33-2)5-6-20(17)24/h4-6,8,11,13-16,25,28,30,32H,3,7,9-10,12H2,1-2H3,(H,29,31)/t25-/m0/s1
  • InChiKey: 
    ISQWPTJWPKDJIZ-VWLOTQADSA-N

External links


168318229
9685673

External search

Bibliography (1)

Publication Name
Jean Fernand Armand Lacrampe, Christophe Meyer, Yannick Aimé Eddy LIGNY, Imre Christian Francis Csoka, Hijfte Luc Van, Janine Arts, Bruno Schoentjes, Camille Georges Wermuth, Bruno Giethlen, Jean-Marie Contreras, Muriel Joubert, Janssen Pharmaceutica N.V.. . Inhibitors of the interaction between mdm2 and p53 None. 112

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.50 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 458.23 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 3.83
TPSA 91.43
RB 9
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
WO2006032631 112 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
WO2006032631 112 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.50
Ta Structure Name Drugbank ID
0.5141 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5141 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5027 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5000 9-N-Phenylmethylamino-Tacrine DB03672
0.4875 Serdemetan DB12027
0.4865 Frovatriptan DB00998
0.4831 Etrasimod DB14766
0.4780 Oxypertine DB13403
0.4726 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4620 Ipidacrine DB13668
0.4546 Neratinib DB11828
0.4518 Tacrine DB00382
0.4509 Flutriciclamide F-18 DB15380
0.4493 Metoserpate DB11530
0.4436 Lifirafenib DB14773