iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 640

Identifiers

  • Canonical SMILES: 
    C[C@@H](NCCCc1ccccc1)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-4-N-[2-[1-(3-phenylpropylamino)ethyl]pyridin-4-yl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C32H35N5/c1-24(33-19-7-10-25-8-3-2-4-9-25)32-22-29(18-21-35-32)37-28-15-13-27(14-16-28)34-20-17-26-23-36-31-12-6-5-11-30(26)31/h2-6,8-9,11-16,18,21-24,33-34,36H,7,10,17,19-20H2,1H3,(H,35,37)/t24-/m1/s1
  • InChiKey: 
    BLCZBSUZAQUBIF-XMMPIXPASA-N

External links


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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. 148

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 489.29 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 6.45
TPSA 64.77
RB 12
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 148 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2006032631 148 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.50
Ta Structure Name Drugbank ID
0.6446 Serdemetan DB12027
0.5680 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.5629 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One DB03372
0.5523 Yohimbine DB01392
0.5226 Frovatriptan DB00998
0.5203 9-N-Phenylmethylamino-Tacrine DB03672
0.5174 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.5166 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5166 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5143 Indoramin DB08950
0.5093 AMD-070 DB05501
0.5056 Pirlindole DB09244
0.5030 Latrepirdine DB11725
0.5000 (R)-tacrine(10)-hupyridone DB04614
0.5000 (S)-tacrine(10)-hupyridone DB04615