iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1649

Identifiers

  • Common name: Nutlin-2
  • Canonical SMILES: 
    CCOc1cc(OC)ccc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CCO)CC1)c1ccc(Br)cc1)c1ccc(Br)cc1
  • IUPAC name: 
    2-{4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl}ethanol
  • InChi: 
    InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1
  • InChiKey: 
    PVRYEWOXWGDQHA-URLMMPGGSA-N

External links


5288631
CHEMBL407632
8253868
IMZ
DB02872

External search

Bibliography (1)

Publication Name
Vassilev LT, Vu BT, Graves B, Carvajal D, Podlaski F, Filipovic Z, Kong N, Kammlott U, Lukacs C, Klein C, Fotouhi N, Liu EA. . In vivo activation of the p53 pathway by small-molecule antagonists of MDM2. Science (New York, N.Y.). Nutlin-2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 684.09 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 5.52
TPSA 77.84
RB 8
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
14704432 Nutlin-2 MDM2
Q00987
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.85
Ta Structure Name Drugbank ID
1.0000 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.8878 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7500 RO-5045337 DB14793
0.4040 Br-Coeleneterazine DB02006
0.4038 Idanpramine DB13276
0.3986 Copanlisib DB12483
0.3895 PCO-371 DB14946
0.3792 N-Coeleneterazine DB04118
0.3787 I-Coeleneterazine DB04146
0.3713 Sorbinil DB02712
0.3712 Metralindole DB09306
0.3710 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3696 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE DB07117
0.3688 Cp-Coeleneterazine DB03960
0.3679 Tiropramide DB13091