iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2215

Identifiers

  • Canonical SMILES: 
    CCn1c2nc3COC(=O)c3c(-c3ccc(C)cc3)c2c(=O)[nH]c1=O
  • IUPAC name: 
    13-ethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,7-triene-6,10,12-trione
  • InChi: 
    InChI=1S/C18H15N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7H,3,8H2,1-2H3,(H,20,22,24)
  • InChiKey: 
    XQIVSOWGERBFQG-UHFFFAOYSA-N

External links


137632690
CHEMBL4067951

External search

Bibliography (1)

Publication Name
Ayoub AM, Hawk LML, Herzig RJ, Jiang J, Wisniewski AJ, Gee CT, Zhao P, Zhu JY, Berndt N, Offei-Addo NK, Scott TG, Qi J, Bradner JE, Ward TR, Schönbrunn E, Georg GI, Pomerantz WCK. . BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen. Journal of medicinal chemistry. Compound 3n

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 337.11 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.14
TPSA 88.60
RB 2
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.5556 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium DB04055
0.5318 Nalidixic acid DB00779
0.5000 CP-609754 DB12640
0.4819 Etofylline nicotinate DB13842
0.4692 Voxtalisib DB12400
0.4682 Rosoxacin DB00817
0.4664 Telmisartan DB00966
0.4561 PF-04691502 DB11974
0.4551 Proquazone DB13649
0.4500 Ozenoxacin DB12924
0.4496 Camptothecin DB04690
0.4434 PD173955 DB02567
0.4416 Dilmapimod DB12140
0.4411 9-aminocamptothecin DB12515
0.4402 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE DB06953