iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1648

Identifiers

  • Common name: Nutlin-1
  • Canonical SMILES: 
    COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCN(CC2)C(C)=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1
  • IUPAC name: 
    1-{4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl}ethanone
  • InChi: 
    InChI=1S/C32H34Cl2N4O4/c1-20(2)42-28-19-26(41-4)13-14-27(28)31-35-29(22-5-9-24(33)10-6-22)30(23-7-11-25(34)12-8-23)38(31)32(40)37-17-15-36(16-18-37)21(3)39/h5-14,19-20,29-30H,15-18H2,1-4H3/t29-,30+/m0/s1
  • InChiKey: 
    IYDMGGPKSVWQRT-XZWHSSHBSA-N

External links


11664437
CHEMBL414662
8184443

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-1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.59 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 608.20 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 5.52
TPSA 74.68
RB 6
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-1 MDM2
Q00987
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.59
Ta Structure Name Drugbank ID
0.9946 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8832 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.8373 RO-5045337 DB14793
0.4058 Idanpramine DB13276
0.3908 PCO-371 DB14946
0.3902 Copanlisib DB12483
0.3833 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE DB07117
0.3800 I-Coeleneterazine DB04146
0.3758 N-Coeleneterazine DB04118
0.3729 Sorbinil DB02712
0.3727 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3726 Metralindole DB09306
0.3721 Eticlopride DB15492
0.3684 Br-Coeleneterazine DB02006
0.3667 Timcodar DB12761