2-[(3R,6S,9R,12R,17aS)-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-3-(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid

• ChemBase编号: 126220
• 分子式: C31H42N6O7
• 平均质量: 610.70118
• 单一同位素质量: 610.31149771
• SMILES: CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)Cc1c[nH]c2ccccc12
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC1=O)Cc1c[nH]c2c1cccc2)CC(=O)O)C(C)C)C
• InChI: InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1
• InChIKey: VYCMAAOURFJIHD-PJNXIOHISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,6S,9R,12R,17aS)-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-3-(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid
• IUPAC传统名: [(3R,6S,9R,12R,17aS)-9-(1H-indol-3-ylmethyl)-3-isopropyl-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid
• 别名: Cyclo(D-trp-D-asp-L-pro-D-val-L-leu); BQ-123; BQ-123

登记号

• CAS号: 136553-81-6
• MDL号: MFCD00133204
• PubChem SID: 24891595; 162220560
• PubChem CID: 443289
• CHEMBL: 1269102
• IUPHAR配体索引: 1003
• 维基百科标题: BQ-123

理论计算性质

• Acid pKa: 4.044945
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -0.6214315
• LogD (pH = 7.4): -2.2879717
• Log P: 0.8449524
• 摩尔折射率: 158.5862 cm^3
• 极化性: 63.051422 Å^3
• 极化表面积: 189.8 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

• 外观: lyophilized powder

安全信息

• 德国WGK号: 3
• 安全公开号: S22 S24/25
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... EDNRA(1909), EDNRB(1910)rat ... Ednra(24326), Ednrb(50672)

产品相关信息

• 纯度: ≥99%

详细说明

Sigma Aldrich - B150

Amino Acid Sequence
cyclo-Asp-Pro-Val-Leu-Trp
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Biochem/physiol Actions
Selective ETA endothelin receptor antagonist.

Sigma Aldrich - C1306

Amino Acid Sequence
cyclo-Asp-Pro-Val-Leu-Trp
Biochem/physiol Actions
Selective endothelin A (ETA) antagonist