iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2345

Identifiers

  • Canonical SMILES: 
    CC(C)CC(NC(C(=O)NCc1ccccc1)c1c([nH]c2cc(Cl)ccc12)C(=O)NO)C(=O)NO
  • IUPAC name: 
    3-[(benzylcarbamoyl)({[1-(hydroxycarbamoyl)-3-methylbutyl]amino})methyl]-6-chloro-N-hydroxy-1H-indole-2-carboxamide
  • InChi: 
    InChI=1S/C24H28ClN5O5/c1-13(2)10-18(22(31)29-34)28-20(23(32)26-12-14-6-4-3-5-7-14)19-16-9-8-15(25)11-17(16)27-21(19)24(33)30-35/h3-9,11,13,18,20,27-28,34-35H,10,12H2,1-2H3,(H,26,32)(H,29,31)(H,30,33)
  • InChiKey: 
    VRQFWSWBTGHUMK-UHFFFAOYSA-N

External links


56941384
CHEMBL3911184
28W

External search

Bibliography (1)

Publication Name
Bista Michal, Wolf Siglinde, Khoury Kareem, Kowalska Kaja, Huang Yijun, Wrona Ewa, Arciniega Marcelino, Popowicz Grzegorz M., Holak Tad A., Dömling Alexander. . Transient Protein States in Designing Inhibitors of the MDM2-p53 Interaction Structure. KK271

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 501.18 g/mol
HBA 10
HBD 7
HBA + HBD 17
AlogP 2.32
TPSA 155.58
RB 10
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
10.1016/j.str.2013.09.006 KK271 MDM2
Q00987 		P53
P04637 		Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.92
Ta Structure Name Drugbank ID
0.5576 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB08166
0.5495 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.5424 Epelsiban DB11934
0.5381 Talmapimod DB05412
0.5374 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB07242
0.5226 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.5172 CP-320626 DB03383
0.5106 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.5106 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One DB03372
0.5073 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4976 Alosetron DB00969
0.4906 Dirlotapide DB11399
0.4899 Cipargamin DB12306
0.4897 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.4863 LY-517717 DB05713