iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 94

Identifiers

  • Canonical SMILES: 
    NC(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccnc3ccccc23)cc1
  • IUPAC name: 
    3-(1H-indol-3-yl)-2-[4-(quinolin-4-ylamino)anilino]propanamide
  • InChi: 
    InChI=1S/C26H23N5O/c27-26(32)25(15-17-16-29-22-7-3-1-5-20(17)22)31-19-11-9-18(10-12-19)30-24-13-14-28-23-8-4-2-6-21(23)24/h1-14,16,25,29,31H,15H2,(H2,27,32)(H,28,30)/t25-/m1/s1
  • InChiKey: 
    SEBZFJAEUWVCAO-RUZDIDTESA-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. 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 421.19 g/mol
HBA 6
HBD 5
HBA + HBD 11
AlogP 4.04
TPSA 95.83
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 18 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
WO2006032631 18 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.30
Ta Structure Name Drugbank ID
0.7500 Serdemetan DB12027
0.7115 Tryptophanamide DB04537
0.6121 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid DB02286
0.6103 LTX-315 DB12748
0.6103 Gramicidin D DB00027
0.6071 D-Tryptophan DB03225
0.6071 Tryptophan DB00150
0.6029 Macimorelin DB13074
0.5786 Indibulin DB06169
0.5769 Indopan DB01446
0.5750 Indoximod DB12827
0.5738 5-fluorotryptophan DB03314
0.5734 Ilomastat DB02255
0.5667 Beta-Hydroxytryptophane DB04159
0.5646 Omiganan DB06610