iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2040

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)C2CC2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)N1CCS(=O)(=O)CC1
  • IUPAC name: 
    4-{4-[(2S)-1-acetyl-4-cyclopropanecarbonyl-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]phenyl}-1lambda6-thiomorpholine-1,1-dione
  • InChi: 
    InChI=1S/C25H29N3O4S/c1-17-16-27(25(30)20-3-4-20)24-15-21(7-10-23(24)28(17)18(2)29)19-5-8-22(9-6-19)26-11-13-33(31,32)14-12-26/h5-10,15,17,20H,3-4,11-14,16H2,1-2H3/t17-/m0/s1
  • InChiKey: 
    BRFIYWZYWCKGBC-KRWDZBQOSA-N

External links


118079501
CHEMBL4215658

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. FT001

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 467.19 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 1.62
TPSA 78.00
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 1 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acsmedchemlett.7b00191 FT001 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 7.00
10.1021/acsmedchemlett.7b00191 FT001 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.66
PK data
Bibliography Name Assay name Administration mode Dose (mg/kg) Dose interval (hours) Tolerated AUC Clearance Cmax Oral bioavailability T1/2 (min) Tmax (min) Volume distribution (Vd)
10.1021/acsmedchemlett.7b00191 FT001 Mouse PK PO PO 5.00 None yes yes yes yes None 107 240 no
Ta Structure Name Drugbank ID
0.4790 Amenamevir DB11701
0.4762 Nefiracetam DB13082
0.4729 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID DB07762
0.4715 Etidocaine DB08987
0.4590 Diampromide DB01502
0.4531 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE DB07813
0.4504 Ropivacaine DB00296
0.4504 Bupivacaine DB00297
0.4504 Levobupivacaine DB01002
0.4479 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE DB06899
0.4432 AZD-7295 DB12724
0.4428 Mepivacaine DB00961
0.4392 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One DB03475
0.4298 Prilocaine DB00750
0.4242 LGD-6972 DB14779