3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 153683
• Molecular Formular: C15H10Cl2N2O2S
• Molecular Mass: 353.2231
• Monoisotopic Mass: 351.98400393
• SMILES: COc1cc(c(cc1Cl)Cl)n1c(=O)c2ccccc2nc1S
• Canonical SMILES: COc1cc(c(cc1Cl)Cl)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H10Cl2N2O2S/c1-21-13-7-12(9(16)6-10(13)17)19-14(20)8-4-2-3-5-11(8)18-15(19)22/h2-7H,1H3,(H,18,22)
• InChIKey: NZJKEVWTYMOYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(2,4-Dichloro-5-methoxyphenyl)-2,3-dihydro-2-thioxo-4(1H)-quinazolinone; 3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone; Mdivi-1; Mdivi-1

Database IDs

• CAS Number: 338967-87-6
• MDL Number: MFCD00974506
• PubChem SID: 162247822
• PubChem CID: 3825829

CALCULATED PROPERTIES

• Acid pKa: 5.602173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.463483
• LogD (pH = 7.4): 3.6294134
• Log P: 4.6924047
• Molar Refractivity: 91.4053 cm^3
• Polarizability: 34.182037 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: powder

Safety Information

• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Pharmacology Properties

• Target: Dynamin

Product Information

• Purity: ≥98% (HPLC)
• Salt Data: Free Base
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C15H10Cl2N2O2S

DETAILS

Sigma Aldrich - M0199

Biochem/physiol Actions
Mdivi-1 is a cell-permeable selective inhibitor of mitochondrial division DRP (dynamin-related GTPase) and inhibitor of the mitochondrial division dynamin (Dnm1). Mitochondrial fusion and division play important roles in the regulation of apoptosis. Mdivi-1 is the first selective inhibitor of mitochondrial division dynamins. In principle, Mdivi-1 represents a class of therapeutics for stroke, myocardial infarction, and neurodegenerative diseases.