iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1282

Identifiers

  • Canonical SMILES: 
    CC(C)(C)C[C@H]1N([C@H]([C@H](c2ccc(F)c(Cl)c2)[C@@]11C(=O)Nc2cc(Cl)c(F)cc12)C(=O)NCCN1CCOCC1)S(=O)(=O)C(F)(F)F
  • IUPAC name: 
    (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(2-morpholin-4-ylethyl)-2-oxo-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C30H33Cl2F5N4O5S/c1-28(2,3)15-23-29(17-13-21(34)19(32)14-22(17)39-27(29)43)24(16-4-5-20(33)18(31)12-16)25(41(23)47(44,45)30(35,36)37)26(42)38-6-7-40-8-10-46-11-9-40/h4-5,12-14,23-25H,6-11,15H2,1-3H3,(H,38,42)(H,39,43)/t23-,24+,25-,29+/m1/s1
  • InChiKey: 
    WGKJNCYFIJVWPL-ZTVFFDQVSA-N

External links


25000810

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. 319-10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 726.15 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 5.83
TPSA 108.05
RB 8
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 319-10 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.66
WO2008036168 319-10 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 6.11
WO2008036168 319-10 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 5.85
WO2008036168 319-10 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.98
Ta Structure Name Drugbank ID
0.6320 SAR-405838 DB12541
0.5992 Milademetan DB15257
0.4528 Degarelix DB06699
0.4412 MK-3207 DB12424
0.4380 Daptomycin DB00080
0.4344 Daglutril DB05796
0.4333 SLV-334 DB15356
0.4320 Abarelix DB00106
0.4312 Argatroban DB00278
0.4302 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) DB04758
0.4302 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.4295 Satavaptan DB14923
0.4292 Acyline DB11906
0.4280 Idasanutlin DB12325
0.4280 SC-74020 DB01630