2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl}acetic acid

• ChemBase ID: 1892
• Molecular Formular: C17H11BrClFN2O4
• Molecular Mass: 441.6356432
• Monoisotopic Mass: 439.95747474
• SMILES: c1cc2c(cc1Cl)n(c(=O)n(c2=O)Cc1c(cc(cc1)Br)F)CC(=O)O
• Canonical SMILES: Brc1ccc(c(c1)F)Cn1c(=O)c2ccc(cc2n(c1=O)CC(=O)O)Cl
• InChI: InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
• InChIKey: SXONDGSPUVNZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl}acetic acid
• IUPAC Traditional name: zenarestat
• Synonyms: [3-(4-Bromo-2-Fluoro-Benzyl)-7-Chloro-2,4-Dioxo-3,4-Dihydro-2h-Quinazolin-1-Yl]-Acetic Acid

Database IDs

• PubChem SID: 46507491; 160965347
• PubChem CID: 5724

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4771751
• LogD (pH = 7.4): 0.15296261
• Log P: 3.5526454
• Molar Refractivity: 95.1299 cm^3
• Polarizability: 35.82835 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4126523

ALOGPS 2.1

• Log P: 3.26
• LOG S: -4.64
• Solubility (Water): 1.01e-02 g/l

DETAILS

DrugBank - DB02132

Drug information: experimental