iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 852

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)CO)S(=O)(=O)C(F)(F)F
  • IUPAC name: 
    (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C28H30Cl2F5N3O6S/c1-26(2,3)11-21-27(15-9-19(32)17(30)10-20(15)37-25(27)42)22(13-4-5-18(31)16(29)8-13)23(24(41)36-7-6-14(40)12-39)38(21)45(43,44)28(33,34)35/h4-5,8-10,14,21-23,39-40H,6-7,11-12H2,1-3H3,(H,36,41)(H,37,42)/t14-,21+,22-,23+,27-/m0/s1
  • InChiKey: 
    YMVUATWSTDRZRR-LYAXWJQESA-N

External links


25000448

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. 319-11

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.55 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 701.12 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP 4.77
TPSA 136.04
RB 9
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 319-11 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.29
WO2008036168 319-11 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 5.55
WO2008036168 319-11 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 4.87
WO2008036168 319-11 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.76
Ta Structure Name Drugbank ID
0.6878 SAR-405838 DB12541
0.5840 Milademetan DB15257
0.4542 Degarelix DB06699
0.4391 Mosapramine DB13676
0.4375 Relcovaptan DB13929
0.4332 Abarelix DB00106
0.4323 Argatroban DB00278
0.4317 MK-3207 DB12424
0.4314 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) DB04758
0.4312 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.4303 Acyline DB11906
0.4286 SLV-334 DB15356
0.4238 Idasanutlin DB12325
0.4234 Daptomycin DB00080
0.4229 Tifuvirtide DB05413