4-methyl-2-[2-(4-methylpiperazin-1-yl)acetyl]-5-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,10,12-pentaen-8-one

• ChemBase ID: 129742
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: Cc1c2c(cs1)c(=O)[nH]c1ccccc1n2C(=O)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC(=O)n1c2ccccc2[nH]c(=O)c2c1c(C)sc2
• InChI: InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)
• InChIKey: VSWPGAIWKHPTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[2-(4-methylpiperazin-1-yl)acetyl]-5-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3,6,10,12-pentaen-8-one
• IUPAC Traditional name: telenzepine
• Synonyms: Telenzepine; 4,9-Dihydro-3-methyl-4-[(4-methyl-1-piperazinyl)acetyl]-10H-thieno[3,4-b][1,5]benzodiazepin-10-one dihydrochloride; Telenzepine dihydrochloride hydrate

Database IDs

• CAS Number: 80880-90-6; 147416-96-4(anhydrous)
• MDL Number: MFCD11045947
• PubChem SID: 24277875; 162224031
• PubChem CID: 5387
• CHEMBL: 253978
• Chemspider ID: 5194
• Unique Ingredient Identifier: 0990EG3K10
• Wikipedia Title: Telenzepine

CALCULATED PROPERTIES

• Acid pKa: 10.068098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.065878525
• LogD (pH = 7.4): 1.606086
• Log P: 2.0165405
• Molar Refractivity: 104.9312 cm^3
• Polarizability: 39.043015 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CHRM1(1128)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - T122

Biochem/physiol Actions
Selective M1 muscarinic acetylcholine receptor antagonist; anti-ulcer agent.