iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2298

Identifiers

  • Canonical SMILES: 
    C[C@]1(CC(O)=O)C[C@@H]([C@H](N(C1=O)c1ccccn1)c1ccc(Cl)cc1)c1cccc(Cl)c1
  • IUPAC name: 
    2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(pyridin-2-yl)piperidin-3-yl]acetic acid
  • InChi: 
    InChI=1S/C25H22Cl2N2O3/c1-25(15-22(30)31)14-20(17-5-4-6-19(27)13-17)23(16-8-10-18(26)11-9-16)29(24(25)32)21-7-2-3-12-28-21/h2-13,20,23H,14-15H2,1H3,(H,30,31)/t20-,23-,25-/m1/s1
  • InChiKey: 
    UJBDJALBAHAARE-QFZRFWILSA-N

External links


118712500
CHEMBL3329618

External search

Bibliography (1)

Publication Name
Yu Ming, Wang Yingcai, Zhu Jiang, Bartberger Michael D., Canon Jude, Chen Ada, Chow David, Eksterowicz John, Fox Brian, Fu Jiasheng, Gribble Michael, Huang Xin, Li Zhihong, Liu Jiwen (Jim), Lo Mei-chu, McMinn Dustin, Oliner Jonathan D., Osgood Tao, Rew Yosup, Saiki Anne Y., Shaffer Paul, Yan Xuelei, Ye Qiuping, Yu Dongyin, Zhao Xiaoning, Zhou Jing, Olson Steven H., Medina Julio C., Sun Daqing. . Discovery of Potent and Simplified Piperidinone-Based Inhibitors of the MDM2–p53 Interaction ACS Medicinal Chemistry Letters. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 468.10 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.69
TPSA 73.33
RB 5
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
10.1021/ml500142b 20 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.89
Ta Structure Name Drugbank ID
0.6105 AMG-232 DB15299
0.6085 Pagoclone DB04903
0.5525 Capivasertib DB12218
0.5407 Ezetimibe DB00973
0.5364 ABC-294640 DB12764
0.5359 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide DB07608
0.5287 Osanetant DB04872
0.5248 SAR-405838 DB12541
0.5222 Tolvaptan DB06212
0.5163 4-Phenylfentanyl DB09168
0.5135 Ivosidenib DB14568
0.5054 Lasmiditan DB11732
0.5025 ALK-4290 DB15269
0.5023 MK-3207 DB12424
0.5000 Ubrogepant DB15328