iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 938

Identifiers

  • Canonical SMILES: 
    C[C@@H](N)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    4-N-[2-(1-aminoethyl)pyridin-4-yl]-1-N-[2-(1H-indol-3-yl)ethyl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C23H25N5/c1-16(24)23-14-20(11-13-26-23)28-19-8-6-18(7-9-19)25-12-10-17-15-27-22-5-3-2-4-21(17)22/h2-9,11,13-16,25,27H,10,12,24H2,1H3,(H,26,28)/t16-/m1/s1
  • InChiKey: 
    YXESUGBHDSSKHT-MRXNPFEDSA-N

External links


168318015

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. 141

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 371.21 g/mol
HBA 5
HBD 5
HBA + HBD 10
AlogP 3.56
TPSA 78.76
RB 7
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 141 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
WO2006032631 141 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.40
Ta Structure Name Drugbank ID
0.7959 Serdemetan DB12027
0.5918 Dimethyltryptamine DB01488
0.5743 Diethyltryptamine DB01460
0.5489 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5489 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5420 9-N-Phenylmethylamino-Tacrine DB03672
0.5408 Tryptamine DB08653
0.5370 Bufotenine DB01445
0.5324 Frovatriptan DB00998
0.5192 Indopan DB01446
0.5106 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5088 5-methoxy-N,N-dimethyltryptamine DB14010
0.5086 N-acetylserotonin DB04275
0.5047 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5044 Dipropyl-4-hydroxytryptamine DB13990