4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid

• ChemBase编号: 2589
• 分子式: C24H28O2
• 平均质量: 348.47792
• 单一同位素质量: 348.20893014
• SMILES: C/C(=C\c1ccc(cc1)C(=O)O)/c1ccc2c(c1)C(C)(C)CCC2(C)C
• Canonical SMILES: C/C(=C\c1ccc(cc1)C(=O)O)/c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
• InChIKey: FOIVPCKZDPCJJY-JQIJEIRASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
• IUPAC传统名: ttnpb
• 别名: (E)-4-[2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthylenyl)-1 -propenyl] benzoic acid; Arotinoid acid; Ro 13-7410; Arotinoic acid; Tocris-0761; Lopac-T-3757; T3757_SIGMA; CCRIS 3297; TTNPB; 4-[(E)-2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl]benzoic acid; TTNPB

登记号

• CAS号: 71441-28-6
• MDL号: MFCD00673917
• PubChem SID: 160966038; 24278733; 46507753
• PubChem CID: 5289501

理论计算性质

JChem

• Acid pKa: 4.1158433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.49782
• LogD (pH = 7.4): 3.8075383
• Log P: 6.896451
• 摩尔折射率: 108.5806 cm^3
• 极化性: 41.56039 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.93
• LOG S: -6.38
• 溶解度: 1.44e-04 g/l

分子性质

安全信息

• RTECS编号: DH6834900
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 60-61-36/37/38
• 安全公开号: 53-26-36/37/39-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H315-H319-H335-H360
• GHS警示性声明: P201-P261-P305 + P351 + P338-P308 + P313
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

药理学性质

• 作用靶点: Others
• 相关基因信息: human ... RARA(5914), RARB(5915), RARG(5916), RXRA(6256), RXRB(6257), RXRG(6258)

产品相关信息

• 成盐信息: Free Base

详细说明

DrugBank - DB02877

• Drug Groups: experimental
• Description: TTNPB is a retinoic acid analog which acts as a selective RAR agonist.
• Affected Organisms: Humans and other mammals

Sigma Aldrich - T3757

Biochem/physiol Actions
Selective and highly potent retinoic acid analog with affinity for retinoic acid receptors (RAR) α, β, and γ, which are nuclear transcription factors. Produces ligand-activated transcription of genes that possess retinoic acid responsive elements.