N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

• ChemBase编号: 921
• 分子式: C33H45N5O5
• 平均质量: 591.7409
• 单一同位素质量: 591.34206957
• SMILES: O1C2(O)N(C(C(CC)(C)C)C(=O)N3C2CCC3)C(=O)C1(NC(=O)C1CC2C(N(C1)C)Cc1c3c2cccc3[nH]c1)C(C)C
• Canonical SMILES: CCC(C1C(=O)N2CCCC2C2(N1C(=O)C(O2)(NC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)(C)C
• InChI: InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
• InChIKey: YLXBZBPHTNJZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
• IUPAC传统名: CO-dergocrine mesylate
• 商标名: Hydrogenated Ergot Alkaloids; Ischelium; Redergin; Trigot; Alkergot; Circanol; Co-Dergocrine Mesylate; Deapril-ST; Dihydroergotoxin Mesilat; Dihydroergotoxin Mesylate; Dihydroergotoxin Methanesulfonate; Dihydroergotoxine Mesilate; Dihydroergotoxine Mesylate; Dihydroergotoxine Methanesulfonate; Dihydroergotoxine Methanesulphonate; Ergoloid Mesylates [Usan]; Gerimal; Hydergin; Hydergine; Hydergine LC
• 别名: Ergoloid mesylate

登记号

• CAS号: 8067-24-1
• PubChem SID: 160964384
• PubChem CID: 592735

理论计算性质

JChem

• Acid pKa: 9.71327
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2456039
• LogD (pH = 7.4): 3.0049589
• Log P: 3.881663
• 摩尔折射率: 161.6557 cm^3
• 极化性: 64.315636 Å^3
• 极化表面积: 118.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.82
• LOG S: -3.66
• 溶解度: 1.31e-01 g/l

分子性质

理化性质

• 疏水性(logP): 2.8

详细说明

DrugBank - DB01049

• Drug Groups: approved
• Description: Ergoloid mesylate is a dihydrogenated ergot (Claviceps purpurea) derivative alkaloid used as a vasodilator agent. Ergoloid Mesylate is the only vasodilator that has shown mild benefits in the treatment of vascular dementia.
• Indication: For use as an adjunct therapy for patients with dementia
• Pharmacology: Ergoloid Mesylate may increase cerebral metabolism and blood flow. The role of this medication in the therapy of dementia is controversial. A recent controlled study in patients with Alzheimer's disease found that there was no advantage to the use of ergoloid mesylates compared to placebo, suggesting that ergoloid mesylates may lower scores on some cognitive and behavioral rating scales. Further study is needed to determine the risk-benefit profile of ergoloid mesylates in the treatment of dementia.
• Toxicity: Symptoms of overdose include dyspnea, hypotension or hypertension, rapid weak pulse, delirium, nausea, vomiting, and bradycardia.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• Absorption: Rapidly but incompletely (approximately 25%) absorbed from the gastrointestinal tract. Approximately 50% of the absorbed dose is eliminated by first-pass metabolism.
• Half Life: 3.5 hours
• Protein Binding: 98-99%
• External Links: Wikipedia