iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1247

Identifiers

  • Canonical SMILES: 
    Nc1nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c(-c2ccc(O)cc2)c1C#N
  • IUPAC name: 
    2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1H-pyridine-3,5-dicarbonitrile
  • InChi: 
    InChI=1S/C21H14N4O4S/c22-8-14-19(11-1-4-13(26)5-2-11)15(9-23)21(25-20(14)24)30-10-18(29)12-3-6-16(27)17(28)7-12/h1-7,26-28H,10H2,(H2,24,25)
  • InChiKey: 
    YBZQMVDFRWVFTH-UHFFFAOYSA-N

External links


3130954
10891949

External search

Bibliography (1)

Publication Name
Bowman AL, Nikolovska-Coleska Z, Zhong H, Wang S, Carlson HA. . Small molecule inhibitors of the MDM2-p53 interaction discovered by ensemble-based receptor models. Journal of the American Chemical Society. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 418.07 g/mol
HBA 8
HBD 5
HBA + HBD 13
AlogP 3.11
TPSA 164.25
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17902662 1 MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.96
Ta Structure Name Drugbank ID
0.4384 Neladenoson bialanate DB13138
0.3864 AZD-4017 DB14875
0.3678 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE DB08788
0.3462 Verinurad DB11873
0.3397 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.3378 TAK-901 DB12756
0.3364 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.3333 6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine DB01988
0.3302 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE DB07794
0.3273 Rosiglitazone DB00412
0.3260 Milrinone DB00235
0.3254 Ozenoxacin DB12924
0.3247 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA DB08212
0.3242 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.3238 (E)-[4-(3,5-Difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol DB07840