iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1811

Identifiers

  • Canonical SMILES: 
    CN1Cc2cc(ccc2NC1=O)-c1c(C)noc1C
  • IUPAC name: 
    6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one
  • InChi: 
    InChI=1S/C14H15N3O2/c1-8-13(9(2)19-16-8)10-4-5-12-11(6-10)7-17(3)14(18)15-12/h4-6H,7H2,1-3H3,(H,15,18)
  • InChiKey: 
    DRKGLYHLBGWKHL-UHFFFAOYSA-N

External links


39791103
CHEMBL1828978

External search

Bibliography (1)

Publication Name
Hewings David S., Wang Minghua, Philpott Martin, Fedorov Oleg, Uttarkar Sagar, Filippakopoulos Panagis, Picaud Sarah, Vuppusetty Chaitanya, Marsden Brian, Knapp Stefan, Conway Stuart J., Heightman Tom D.. . 3,5-Dimethylisoxazoles Act As Acetyl-lysine-mimetic Bromodomain Ligands Journal of Medicinal Chemistry. 1

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.47 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 257.12 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 1.42
TPSA 58.37
RB 1
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm200640v 1 CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.32
10.1021/jm200640v 1 CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen CREBBP pIC50 (half maximal inhibitory concentration, -log10) 5.47
Ta Structure Name Drugbank ID
0.4713 Valdecoxib DB00580
0.4514 Parecoxib DB08439
0.4466 Alobresib DB14970
0.4402 Leflunomide DB01097
0.4213 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One DB02873
0.4182 AUY922 DB11881
0.4089 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.4083 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3764 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone DB06992
0.3710 Berzosertib DB11794
0.3660 Metolazone DB00524
0.3649 AZD-8418 DB13102
0.3620 Isocarboxazid DB01247
0.3605 Basmisanil DB11877
0.3576 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) DB04760