iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1127

Identifiers

  • Canonical SMILES: 
    OC[C@@H](O)CCNC(=O)[C@@H]1N[C@H](CC2CCCC2)[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'-(cyclopentylmethyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C28H31Cl2F2N3O4/c29-18-10-15(5-6-20(18)31)24-25(26(38)33-8-7-16(37)13-36)35-23(9-14-3-1-2-4-14)28(24)17-11-21(32)19(30)12-22(17)34-27(28)39/h5-6,10-12,14,16,23-25,35-37H,1-4,7-9,13H2,(H,33,38)(H,34,39)/t16-,23+,24-,25+,28-/m0/s1
  • InChiKey: 
    APUHTJQOHHOFMM-CKJCMZDRSA-N

External links


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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. 319-1

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 2 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.71 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 3.68
TPSA 110.69
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 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2008036168 319-1 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.71
WO2008036168 319-1 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 6.59
WO2008036168 319-1 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 6.05
Ta Structure Name Drugbank ID
0.8492 SAR-405838 DB12541
0.6726 Milademetan DB15257
0.5282 SLV-334 DB15356
0.5270 Degarelix DB06699
0.5210 Mosapramine DB13676
0.5124 Daglutril DB05796
0.5049 Acyline DB11906
0.5044 MK-3207 DB12424
0.5022 Idasanutlin DB12325
0.5000 Abarelix DB00106
0.4942 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090
0.4942 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07222
0.4922 Prajmaline DB13555
0.4922 Ajmaline DB01426
0.4897 OPC-51803 DB05838