5-[(dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine

• ChemBase ID: 1173
• Molecular Formular: C23H28N8
• Molecular Mass: 416.52202
• Monoisotopic Mass: 416.24369294
• SMILES: n1(nc(nc1CCCC)CCCC)Cc1ccc(nc1)c1c(cccc1)c1n[nH]nn1
• Canonical SMILES: CCCCc1nc(nn1Cc1ccc(nc1)c1ccccc1c1n[nH]nn1)CCCC
• InChI: InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)
• InChIKey: YONOBYIBNBCDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine
• IUPAC Traditional name: forasartan
• Synonyms: Forasartan

Database IDs

• CAS Number: 145216-43-9
• PubChem SID: 160964636; 46505698
• PubChem CID: 132706

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3489585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.8739867
• LogD (pH = 7.4): 5.5786757
• Log P: 5.89256
• Molar Refractivity: 145.4405 cm^3
• Polarizability: 47.581337 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.51
• LOG S: -4.8
• Solubility (Water): 6.67e-03 g/l

DETAILS

DrugBank - DB01342

• Drug Groups: approved
• Description: Forasartan, a specific angiotensin II antagonist, is used alone or with other antihypertensive agents to treat hypertension. Forasartan competes with angiotensin II for binding at the AT1 receptor subtype. As angiotensin II is a vasoconstrictor which also stimulates the synthesis and release of aldosterone, blockage of its effects results in a decreases in systemic vascular resistance.
• Indication: For the treatment of hypertension.
• Pharmacology: Forasartan, a specific angiotensin II antagonist, is used alone or with other antihypertensive agents to treat hypertension. By inhibiting angiotensin II receptors, this drug leads to a decrease in sodium reabsorption (which decreases water content of blood) and a decrease in vasoconstriction. Combined, this has the effect of lowering blood pressure.
• Affected Organisms: Humans and other mammals