iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2328

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1NC(=O)C1NC(CC(C)(C)C)C2(C1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)cnc21)C(O)=O
  • IUPAC name: 
    4-{[6'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-2'-oxo-1',2'-dihydrospiro[pyrrolidine-3,3'-pyrrolo[3,2-b]pyridin]-5-yl]amido}-3-methoxybenzoic acid
  • InChi: 
    InChI=1S/C30H29Cl2FN4O5/c1-29(2,3)12-21-30(25-19(36-28(30)41)11-15(31)13-34-25)22(16-6-5-7-17(32)23(16)33)24(37-21)26(38)35-18-9-8-14(27(39)40)10-20(18)42-4/h5-11,13,21-22,24,37H,12H2,1-4H3,(H,35,38)(H,36,41)(H,39,40)
  • InChiKey: 
    IJIGMWANDSKYOG-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Vassilev L. T.. . In Vivo Activation of the p53 Pathway by Small-Molecule Antagonists of MDM2 Science. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.34 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 614.15 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP 2.88
TPSA 137.06
RB 7
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
10.1126/science.1092472 8 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.34
10.1126/science.1092472 8 MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 7.21
Ta Structure Name Drugbank ID
0.6807 Idasanutlin DB12325
0.6387 SAR-405838 DB12541
0.6060 Milademetan DB15257
0.4931 Ubrogepant DB15328
0.4526 Degarelix DB06699
0.4464 MK-3207 DB12424
0.4364 Ivosidenib DB14568
0.4250 Bremelanotide DB11653
0.4246 Afamelanotide DB04931
0.4237 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOHEXYL)BUTANAMIDE DB07135
0.4216 Cotadutide DB15194
0.4209 Albuvirtide DB15166
0.4181 Taspoglutide DB14027
0.4172 Semaglutide DB13928
0.4170 OPC-14523 DB05422