iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1143

Identifiers

  • Canonical SMILES: 
    OC[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1
  • IUPAC name: 
    3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-ol
  • InChi: 
    InChI=1S/C22H22N4O/c27-15-20(13-16-14-24-22-4-2-1-3-21(16)22)26-18-7-5-17(6-8-18)25-19-9-11-23-12-10-19/h1-12,14,20,24,26-27H,13,15H2,(H,23,25)/t20-/m1/s1
  • InChiKey: 
    WXMSYCXFTKRFIZ-HXUWFJFHSA-N

External links


168317865

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. 48

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.80 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 358.18 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 3.15
TPSA 72.97
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 48 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
WO2006032631 48 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.80
Ta Structure Name Drugbank ID
0.8387 Serdemetan DB12027
0.7204 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236
0.6604 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid DB02286
0.6569 D-Tryptophan DB03225
0.6569 Tryptophan DB00150
0.6452 Indopan DB01446
0.6237 Dimethyltryptamine DB01488
0.6186 Etryptamine DB01546
0.6161 5-fluorotryptophan DB03314
0.6091 Beta-Hydroxytryptophane DB04159
0.6042 Diethyltryptamine DB01460
0.6036 Indoximod DB12827
0.6036 Oxitriptan DB02959
0.5897 4-Fluorotryptophane DB03386
0.5784 Bufotenine DB01445