iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2046

Identifiers

  • Canonical SMILES: 
    CC(C)OC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(cc12)-c1ccc(cc1)S(C)(=O)=O
  • IUPAC name: 
    propan-2-yl (3S)-4-acetyl-7-(4-methanesulfonylphenyl)-3-methyl-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
  • InChi: 
    InChI=1S/C22H26N2O5S/c1-14(2)29-22(26)23-13-15(3)24(16(4)25)20-11-8-18(12-21(20)23)17-6-9-19(10-7-17)30(5,27)28/h6-12,14-15H,13H2,1-5H3/t15-/m0/s1
  • InChiKey: 
    LLPZDFFDKXBSEA-HNNXBMFYSA-N

External links


118080562
CHEMBL4211224

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 15

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.59 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 430.16 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 2.30
TPSA 83.99
RB 4
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 15 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 6.59
10.1021/acsmedchemlett.7b00191 compound 15 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.46
Ta Structure Name Drugbank ID
0.5503 Opaviraline DB07884
0.4789 Toloxatone DB09245
0.4581 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4556 Talviraline DB07885
0.4438 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4303 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE DB07403
0.4261 Vismodegib DB08828
0.4161 4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid DB02829
0.4155 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID DB07762
0.4138 Ombitasvir DB09296
0.4114 GI-181771X DB12309
0.4046 Revefenacin DB11855
0.3976 Ethacizine DB13645
0.3934 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE DB07013
0.3931 Ezogabine DB04953