iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1105

Identifiers

  • Canonical SMILES: 
    CN(C)CCCCN1c2ccc(I)cc2C(=O)N(Cc2ccc(Cl)cc2N)[C@@H](c2ccc(Cl)cc2)C1=O
  • IUPAC name: 
    4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-1-[4-(dimethylamino)butyl]-7-iodo-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C28H29Cl2IN4O2/c1-33(2)13-3-4-14-34-25-12-11-22(31)16-23(25)27(36)35(17-19-7-10-21(30)15-24(19)32)26(28(34)37)18-5-8-20(29)9-6-18/h5-12,15-16,26H,3-4,13-14,17,32H2,1-2H3/t26-/m0/s1
  • InChiKey: 
    JRZMBZBPVQMTFT-SANMLTNESA-N

External links


44176180
CHEMBL378998
23271768

External search

Bibliography (1)

Publication Name
Leonard K, Marugan JJ, Raboisson P, Calvo R, Gushue JM, Koblish HK, Lattanze J, Zhao S, Cummings MD, Player MR, Maroney AC, Lu T. . Novel 1,4-benzodiazepine-2,5-diones as Hdm2 antagonists with improved cellular activity. Bioorganic & medicinal chemistry letters. 29

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.55 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 650.07 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.64
TPSA 69.88
RB 8
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
16647257 29 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.55
Ta Structure Name Drugbank ID
0.5305 Bentiromide DB00522
0.5099 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide DB08344
0.5032 OPC-28326 DB05461
0.4969 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4942 Delparantag DB12955
0.4938 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4880 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581
0.4875 Pomalidomide DB08910
0.4875 Camicinal DB12567
0.4856 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4843 Lenalidomide DB00480
0.4840 RG-4733 DB11870
0.4839 Repaglinide DB00912
0.4830 Ombitasvir DB09296
0.4785 Fominoben DB08968