10-(methylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

• ChemBase ID: 154958
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: CSc1nc(c2c3c(sc2n1)CCC3)N
• Canonical SMILES: CSc1nc(N)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C10H11N3S2/c1-14-10-12-8(11)7-5-3-2-4-6(5)15-9(7)13-10/h2-4H2,1H3,(H2,11,12,13)
• InChIKey: WDDBZCKBRCTSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(methylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-amine
• IUPAC Traditional name: 10-(methylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-amine
• Synonyms: 6,7-Dihydro-2-(methylthio)-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine; VU0029251

Database IDs

• MDL Number: MFCD00698485
• PubChem SID: 162249096
• PubChem CID: 826476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5046496
• LogD (pH = 7.4): 3.5058665
• Log P: 3.505882
• Molar Refractivity: 66.5531 cm^3
• Polarizability: 24.744349 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥11 mg/mL
• Apperance: white to tan powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C10H11N3S2

DETAILS

Sigma Aldrich - V5390

Biochem/physiol Actions
VU0029251 is the first example of a partial mGluR5 partial antagonist that is not based on the MPEP scaffold. The compound displays a maximum inhibition of 50% activity, and cannot completely displace [3H] MPEP, suggesting that competition for MPEP is also allosteric, involving a unique site.