iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1413

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)NCC[C@H](O)C(O)=O
  • IUPAC name: 
    (2S)-4-[[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-hydroxybutanoic acid
  • InChi: 
    InChI=1S/C27H29Cl2F2N3O5/c1-26(2,3)11-20-27(13-9-17(31)15(29)10-18(13)33-25(27)39)21(12-4-5-16(30)14(28)8-12)22(34-20)23(36)32-7-6-19(35)24(37)38/h4-5,8-10,19-22,34-35H,6-7,11H2,1-3H3,(H,32,36)(H,33,39)(H,37,38)/t19-,20+,21-,22+,27-/m0/s1
  • InChiKey: 
    DEPWIBRPLRYIHV-IHVVLDENSA-N

External links


25000115

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. 319-16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.07 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 583.15 g/mol
HBA 8
HBD 5
HBA + HBD 13
AlogP 1.40
TPSA 127.76
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 319-16 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.07
WO2008036168 319-16 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 4.62
WO2008036168 319-16 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 4.52
WO2008036168 319-16 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.52
Ta Structure Name Drugbank ID
0.8444 SAR-405838 DB12541
0.6771 Milademetan DB15257
0.5263 Mosapramine DB13676
0.5255 SLV-334 DB15356
0.5247 Degarelix DB06699
0.5099 Daglutril DB05796
0.5066 Idasanutlin DB12325
0.5024 Acyline DB11906
0.4976 Abarelix DB00106
0.4957 MK-3207 DB12424
0.4948 OPC-51803 DB05838
0.4913 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090
0.4913 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07222
0.4897 Brimapitide DB15231
0.4844 Benazeprilat DB14125