iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2108

Identifiers

  • Common name: NVP-CGM097
  • Canonical SMILES: 
    COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cc1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1
  • IUPAC name: 
    (1S)-1-(4-chlorophenyl)-6-methoxy-2-{4-[methyl({[(1r,4r)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl})amino]phenyl}-7-(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinolin-3-one
  • InChi: 
    InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1
  • InChiKey: 
    CLRSLRWKONPSRQ-IIPSPAQQSA-N

External links


CHEMBL3601398
4T4

External search

Bibliography (1)

Publication Name
Holzer Philipp, Masuya Keiichi, Furet Pascal, Kallen Joerg, Valat-Stachyra Therese, Ferretti Stéphane, Berghausen Joerg, Bouisset-Leonard Michèle, Buschmann Nicole, Pissot-Soldermann Carole, Rynn Caroline, Ruetz Stephan, Stutz Stefan, Chène Patrick, Jeay Sébastien, Gessier Francois. . Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors Journal of Medicinal Chemistry. 1

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 2 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.77 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 658.33 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 6.00
TPSA 66.76
RB 9
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 2 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.5b00810 1 MDM2
Q00987 		P53
P04637 		Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.77
10.1021/acs.jmedchem.5b00810 1 MDM2
Q00987 		P53
P04637 		Biochemical assay Isothermal Titration Calorimetry pIC50 (half maximal inhibitory concentration, -log10) 2.64
10.1021/acs.jmedchem.5b00810 1 MDM2
Q00987 		P53
P04637 		Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 6.34
10.1021/acs.jmedchem.5b00810 1 MDM2
Q00987 		P53
P04637 		Cellular assay Proliferation assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.45
Ta Structure Name Drugbank ID
0.5988 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol DB03802
0.5920 2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol DB04471
0.5544 Almorexant DB06673
0.5427 Timcodar DB12761
0.5231 Carmegliptin DB12268
0.5178 Moexiprilat DB14210
0.5128 Tadalafil DB00820
0.5029 (R)-Praziquantel DB11749
0.5029 Praziquantel DB01058
0.5025 N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide DB08499
0.4943 Emetine DB13393
0.4904 Moexipril DB00691
0.4901 Elacridar DB04881
0.4901 Repaglinide DB00912
0.4842 Florbenazine F-18 DB14945