iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2124

Identifiers

  • Common name: BI-0252
  • Canonical SMILES: 
    OC(=O)c1ccc(cc1)[C@H]1C[C@H]2[C@@H](N1)[C@H](c1cccc(Cl)c1F)[C@@]1(N2CC2CC2)C(=O)Nc2cc(Cl)ccc12
  • IUPAC name: 
    4-[(3S,3'S,3'aS,5'R,6'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxo-1,2,3',3'a,4',5',6',6'a-octahydro-1'H-spiro[indole-3,2'-pyrrolo[3,2-b]pyrrol]-5'-yl]benzoic acid
  • InChi: 
    InChI=1S/C30H26Cl2FN3O3/c31-18-10-11-20-23(12-18)35-29(39)30(20)25(19-2-1-3-21(32)26(19)33)27-24(36(30)14-15-4-5-15)13-22(34-27)16-6-8-17(9-7-16)28(37)38/h1-3,6-12,15,22,24-25,27,34H,4-5,13-14H2,(H,35,39)(H,37,38)/t22-,24+,25+,27-,30-/m1/s1
  • InChiKey: 
    CCPUFNJKOGKOOG-AFKAWQRRSA-N

External links


118439587
CHEMBL4776839
6ST

External search

Bibliography (1)

Publication Name
Gollner Andreas, Rudolph Dorothea, Arnhof Heribert, Bauer Markus, Blake Sophia M., Boehmelt Guido, Cockroft Xiao-Ling, Dahmann Georg, Ettmayer Peter, Gerstberger Thomas, Karolyi-Oezguer Jale, Kessler Dirk, Kofink Christiane, Ramharter Juergen, Rinnenthal Jörg, Savchenko Alexander, Schnitzer Renate, Weinstabl Harald, Weyer-Czernilofsky Ulrike, Wunberg Tobias, McConnell Darryl B.. . Discovery of Novel Spiro[3H-indole-3,2′-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2–p53 Interaction Journal of Medicinal Chemistry. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 565.13 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 3.39
TPSA 89.08
RB 5
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.6b00900 3 MDM2
Q00987 		P53
P04637 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.40
10.1021/acs.jmedchem.6b00900 3 MDM2
Q00987 		P53
P04637 		Cellular assay Proliferation assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.33
Ta Structure Name Drugbank ID
0.7424 SAR-405838 DB12541
0.6398 Milademetan DB15257
0.5991 Idasanutlin DB12325
0.5459 OPC-51803 DB05838
0.5385 MK-3207 DB12424
0.5103 Bentiromide DB00522
0.4958 Degarelix DB06699
0.4930 Repaglinide DB00912
0.4866 Ubrogepant DB15328
0.4857 IMG-7289 DB15126
0.4853 Ombitasvir DB09296
0.4815 CP-320626 DB03383
0.4810 Tolvaptan DB06212
0.4787 SLV-334 DB15356
0.4778 RU82197 DB03268