iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2400

Identifiers

  • Canonical SMILES: 
    CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C
  • IUPAC name: 
    N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide
  • InChi: 
    InChI=1S/C17H28N2O/c1-13(2)14-8-6-9-15(12-14)16(20)18-10-7-11-19-17(3,4)5/h6,8-9,12-13,19H,7,10-11H2,1-5H3,(H,18,20)
  • InChiKey: 
    CNTJLQUUYDXEFL-UHFFFAOYSA-N

External links


91970648
CHEMBL4170666
K6S

External search

Bibliography (1)

Publication Name
Perfetti Michael T., Baughman Brandi M., Dickson Bradley M., Mu Yunxiang, Cui Gaofeng, Mader Pavel, Dong Aiping, Norris Jacqueline L., Rothbart Scott B., Strahl Brian D., Brown Peter J., Janzen William P., Arrowsmith Cheryl H., Mer Georges, McBride Kevin M., James Lindsey I., Frye Stephen V.. . Identification of a Fragment-like Small Molecule Ligand for the Methyl-lysine Binding Protein, 53BP1 ACS Chemical Biology. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
53BP1 / H4 4.85 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 276.22 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 3.04
TPSA 45.71
RB 7
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/cb500956g 20 TP53B
Q12888 		TP53B
Q12888 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.85
Ta Structure Name Drugbank ID
0.6897 Diethyltoluamide DB11282
0.6667 3,4-Dihydro-5-Methyl-Isoquinolinone DB03722
0.6190 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide DB07316
0.5921 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE DB07123
0.5797 Emeramide DB12192
0.5679 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide DB07835
0.5670 OPC-28326 DB05461
0.5658 3-(Benzoylamino)-L-Alanine DB03992
0.5616 Bunaftine DB13652
0.5579 AZD-9056 DB12594
0.5571 N-BENZOYL-D-ALANINE DB08508
0.5469 N-(1-PHENYL-PROPYL)-FORMAMIDE DB07436
0.5454 N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide DB07734
0.5402 9-amino-n-[3-(dimethylamino)propyl]acridine-4-carboxamide DB02842
0.5395 Alrestatin DB02020