iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2125

Identifiers

  • Canonical SMILES: 
    CC(C)(C)CN1C[C@@H](N)[C@H](c2cccc(Cl)c2)[C@]11C(=O)Nc2cc(Cl)ccc12
  • IUPAC name: 
    (3S,3'S,4'S)-4'-amino-6-chloro-3'-(3-chlorophenyl)-1'-(2,2-dimethylpropyl)-1,2-dihydrospiro[indole-3,2'-pyrrolidin]-2-one
  • InChi: 
    InChI=1S/C22H25Cl2N3O/c1-21(2,3)12-27-11-17(25)19(13-5-4-6-14(23)9-13)22(27)16-8-7-15(24)10-18(16)26-20(22)28/h4-10,17,19H,11-12,25H2,1-3H3,(H,26,28)/t17-,19+,22-/m1/s1
  • InChiKey: 
    CWDGHXCEKKZGEC-ZWCUEREDSA-N

External links


122198471
CHEMBL4785458
6SK

External search

Bibliography (1)

Publication Name
Gollner Andreas, Rudolph Dorothea, Arnhof Heribert, Bauer Markus, Blake Sophia M., Boehmelt Guido, Cockroft Xiao-Ling, Dahmann Georg, Ettmayer Peter, Gerstberger Thomas, Karolyi-Oezguer Jale, Kessler Dirk, Kofink Christiane, Ramharter Juergen, Rinnenthal Jörg, Savchenko Alexander, Schnitzer Renate, Weinstabl Harald, Weyer-Czernilofsky Ulrike, Wunberg Tobias, McConnell Darryl B.. . Discovery of Novel Spiro[3H-indole-3,2′-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2–p53 Interaction Journal of Medicinal Chemistry. 6g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.47 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 417.14 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 4.74
TPSA 59.98
RB 3
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/acs.jmedchem.6b00900 6g MDM2
Q00987 		P53
P04637 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 7.47
Ta Structure Name Drugbank ID
0.6667 SAR-405838 DB12541
0.5952 OPC-51803 DB05838
0.5550 MK-3207 DB12424
0.5507 Milademetan DB15257
0.5490 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone DB02058
0.5419 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919
0.5341 OPC-14523 DB05422
0.5266 Bentiromide DB00522
0.5227 Mosapramine DB13676
0.5202 Benazeprilat DB14125
0.5141 Ombitasvir DB09296
0.5130 Amedalin DB09188
0.5095 Olcegepant DB04869
0.5091 Vabicaserin DB12071
0.5071 Degarelix DB06699