iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 972

Identifiers

  • Canonical SMILES: 
    OC[C@@H](O)CCNC(=O)[C@@H]1N[C@H](C2CCCCC2)[C@@]2([C@H]1c1ccc(F)c(Cl)c1)C(=O)Nc1cc(Cl)c(F)cc21
  • IUPAC name: 
    (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-cyclohexyl-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C28H31Cl2F2N3O4/c29-18-10-15(6-7-20(18)31)23-24(26(38)33-9-8-16(37)13-36)35-25(14-4-2-1-3-5-14)28(23)17-11-21(32)19(30)12-22(17)34-27(28)39/h6-7,10-12,14,16,23-25,35-37H,1-5,8-9,13H2,(H,33,38)(H,34,39)/t16-,23-,24+,25+,28+/m0/s1
  • InChiKey: 
    DLJFMKLDRBATES-AYOLOSBVSA-N

External links


59343779

External search

Bibliography (1)

Publication Name
Shaomeng Wang, Dongguang Qin, Jianyong Chen, Shanghai Yu, The Regents Of The University Of Michigan. . New small molecule inhibitors of mdm2 and the uses thereof None. 319-4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 3 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 581.17 g/mol
HBA 7
HBD 5
HBA + HBD 12
AlogP 3.75
TPSA 110.69
RB 7
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 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2008036168 319-4 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.15
WO2008036168 319-4 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 5.85
WO2008036168 319-4 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 5.30
WO2008036168 319-4 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.73
Ta Structure Name Drugbank ID
0.8596 SAR-405838 DB12541
0.6802 Milademetan DB15257
0.5270 Degarelix DB06699
0.5210 Mosapramine DB13676
0.5204 SLV-334 DB15356
0.5050 Daglutril DB05796
0.5049 Acyline DB11906
0.5029 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090
0.5029 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07222
0.5022 Idasanutlin DB12325
0.5000 Abarelix DB00106
0.4978 MK-3207 DB12424
0.4897 OPC-51803 DB05838
0.4847 OPC-14523 DB05422
0.4845 Brimapitide DB15231