iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2045

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)C2CC2)c2cc(ccc2N1C(C)=O)-c1cnn(c1)C1COC1
  • IUPAC name: 
    1-[(2S)-4-cyclopropanecarbonyl-2-methyl-6-[1-(oxetan-3-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroquinoxalin-1-yl]ethan-1-one
  • InChi: 
    InChI=1S/C21H24N4O3/c1-13-9-23(21(27)15-3-4-15)20-7-16(5-6-19(20)25(13)14(2)26)17-8-22-24(10-17)18-11-28-12-18/h5-8,10,13,15,18H,3-4,9,11-12H2,1-2H3/t13-/m0/s1
  • InChiKey: 
    IZGKRXAIBAPJKA-ZDUSSCGKSA-N

External links


118078883
CHEMBL4211739

External search

Bibliography (1)

Publication Name
Millan David S., Kayser-Bricker Katherine J., Martin Matthew W., Talbot Adam C., Schiller Shawn E. R., Herbertz Torsten, Williams Grace L., Luke George P., Hubbs Stephen, Alvarez Morales Monica A., Cardillo Daniel, Troccolo Paul, Mendes Rachel L., McKinnon Crystal. . Design and Optimization of Benzopiperazines as Potent Inhibitors of BET Bromodomains ACS Medicinal Chemistry Letters. compound 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.43 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 380.18 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 1.12
TPSA 67.67
RB 3
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/acsmedchemlett.7b00191 compound 18 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 6.43
10.1021/acsmedchemlett.7b00191 compound 18 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.36
Ta Structure Name Drugbank ID
0.4591 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One DB03475
0.4327 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE DB07059
0.4319 Ilorasertib DB11694
0.4315 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID DB07762
0.4302 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE DB08087
0.4236 Nefiracetam DB13082
0.4184 Etidocaine DB08987
0.4158 4SC-202 DB13101
0.4124 Delparantag DB12955
0.4122 Ropivacaine DB00296
0.4122 Bupivacaine DB00297
0.4122 Levobupivacaine DB01002
0.4112 Volasertib DB12062
0.4107 Acebutolol DB01193
0.4088 GI-181771X DB12309