iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2109

Identifiers

  • Canonical SMILES: 
    CC[C@@H](C)Oc1cc2[C@@H](N(C(=O)Cc2cc1OC)c1ccc(cc1)N(C)Cc1ccncc1)c1ccc(Cl)cc1
  • IUPAC name: 
    (1S)-7-[(2R)-butan-2-yloxy]-1-(4-chlorophenyl)-6-methoxy-2-(4-{methyl[(pyridin-4-yl)methyl]amino}phenyl)-1,2,3,4-tetrahydroisoquinolin-3-one
  • InChi: 
    InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-18,20,22,33H,5,19,21H2,1-4H3/t22-,33+/m1/s1
  • InChiKey: 
    RNOXGLRIZIHGIA-NBLPZQPVSA-N

External links


58437867
CHEMBL3601317
4TH

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. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 555.23 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 6.64
TPSA 54.90
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 1 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.5b00810 2 MDM2
Q00987 		P53
P04637 		Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.10
10.1021/acs.jmedchem.5b00810 2 MDM2
Q00987 		P53
P04637 		Cellular assay Proliferation assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 5.41
Ta Structure Name Drugbank ID
0.5672 2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol DB04471
0.5615 Elacridar DB04881
0.5477 Tariquidar DB06240
0.5000 Aplindore DB06620
0.4975 Timcodar DB12761
0.4950 N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide DB08499
0.4944 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol DB03802
0.4918 Roflumilast DB01656
0.4889 ISO-1 F-18 DB14900
0.4813 Almorexant DB06673
0.4807 Piclamilast DB01791
0.4745 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide DB07608
0.4744 Tadalafil DB00820
0.4677 Florbenazine F-18 DB14945
0.4600 Repaglinide DB00912