iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 510

Identifiers

  • Canonical SMILES: 
    CC(C)CC(=C)[C@H]1n2cnnc2C[C@@H](c2cccc(Cl)c2)[C@]11C(=O)Nc2cc(Cl)ccc12
  • IUPAC name: 
    (3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(4-methylpent-1-en-2-yl)spiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one
  • InChi: 
    InChI=1S/C25H24Cl2N4O/c1-14(2)9-15(3)23-25(19-8-7-18(27)11-21(19)29-24(25)32)20(12-22-30-28-13-31(22)23)16-5-4-6-17(26)10-16/h4-8,10-11,13-14,20,23H,3,9,12H2,1-2H3,(H,29,32)/t20-,23+,25-/m0/s1
  • InChiKey: 
    PEGDNBYYOIBPGK-ZWSUVBHBSA-N

External links


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External search

Bibliography (1)

Publication Name
Qingjie Ding, Jin-Jun Liu, Zhuming Zhang, F. Hoffmann-La Roche Ag. . Spiroindolinone derivatives None. 44h

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.99 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 466.13 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.28
TPSA 59.81
RB 4
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2007104714 44h MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.99
Ta Structure Name Drugbank ID
0.5354 SAR-405838 DB12541
0.4569 Milademetan DB15257
0.4541 Maraviroc DB04835
0.4387 OPC-51803 DB05838
0.4330 Cilostazol DB01166
0.4221 Linopirdine DB13806
0.4136 Amedalin DB09188
0.4079 Ubrogepant DB15328
0.4074 Ezetimibe DB00973
0.4036 Tolvaptan DB06212
0.4022 CE-326597 DB12694
0.4019 Dapiprazole DB00298
0.4018 SLV-334 DB15356
0.4000 Lorpiprazole DB09195
0.3965 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide DB07608