(6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid trifluoroacetic acid hydrate

• ChemBase编号: 154059
• 分子式: C31H31F3N4O6
• 平均质量: 612.5962496
• 单一同位素质量: 612.21956939
• SMILES: Cc1cc(ccc1N)Cn1cnc2c1C[C@H](N(C2)C(=O)C(c1ccccc1)c1ccccc1)C(=O)O.C(=O)(C(F)(F)F)O.O
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N.O
• InChI: InChI=1S/C29H28N4O3.C2HF3O2.H2O/c1-19-14-20(12-13-23(19)30)16-32-18-31-24-17-33(26(29(35)36)15-25(24)32)28(34)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22;3-2(4,5)1(6)7;/h2-14,18,26-27H,15-17,30H2,1H3,(H,35,36);(H,6,7);1H2/t26-;;/m0../s1
• InChIKey: IRRZMYRIDIBBQG-ROPHLPQBSA-N

名称和登记号

名称

• IUPAC标准名: (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid trifluoroacetic acid hydrate
• IUPAC传统名: (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid trifluoroacetic acid hydrate
• 别名: (S)-1-[(4-Amino-3-methylphenyl)methyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-Imidazo[4,5-c]pyridine-6-carboxylic acid trifluoroacetate salt hydrate; S-(+)-PD 123177 trifluoroacetate salt hydrate

登记号

• MDL号: MFCD09265257
• PubChem SID: 162248198; 24724581
• PubChem CID: 71311784

理论计算性质

• Acid pKa: 3.7144482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2711158
• LogD (pH = 7.4): 0.94832814
• Log P: 2.3224716
• 摩尔折射率: 139.0742 cm^3
• 极化性: 52.61909 Å^3
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >5 mg/mL
• 外观: white to off-white solid

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C29H28N4O3 · xC2HF3O2 · yH2O

详细说明

Sigma Aldrich - P5749

Biochem/physiol Actions
S-(+)-PD 123177 is selective AT2 angiotensin receptor antagonist. The angiotensin AT2 receptor is an atypical seven transmembrane domain receptor that is coupled to activation of tyrosine phosphatase and inhibition of MAP kinase, and does not undergo agonist-induced internalization. An investigation of the occurrence and nature of AT2 receptor phosphorylation revealed that phorbol ester-induced activation of protein kinase C (PKC) in HA-AT2 receptor-expressing COS-7 cells caused rapid and specific phosphorylation of a single residue (Ser354) located in the cytoplasmic tail of the receptor. Agonist activation of AT2 receptors by angiotensin II (Ang II) also caused rapid PKC-dependent phosphorylation of Ser354 that was prevented by the AT2 antagonist, S-(+)-PD 123177, and by inhibitors of PKC. In cells coexpressing AT1 and AT2 receptors, Ang II-induced phosphorylation of the AT2 receptor was reduced by S-(+)-PD 123177 and abolished by treatment with both antagonists or with PKC inhibitors. These findings indicate that the AT2 receptor is rapidly phosphorylated via PKC during homologous activation by Ang II, and also undergoes heterologous PKC-dependent phosphorylation during activation of the AT1 receptor.