(Z)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropimidamide

• ChemBase编号: 803
• 分子式: C8H15N7O2S3
• 平均质量: 337.4454
• 单一同位素质量: 337.04493576
• SMILES: S(CC/C(=N/S(=O)(=O)N)/N)Cc1nc(sc1)N=C(N)N
• Canonical SMILES: NC(=Nc1scc(n1)CSCC/C(=N/S(=O)(=O)N)/N)N
• InChI: InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
• InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropimidamide; 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide
• IUPAC传统名: brolin; famotidine; (Z)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropimidamide
• 商标名: Amfamox; Antodine; Apo-Famotidine; Apogastine; Bestidine; Blocacid; Brolin; Cepal; Confobos; Cronol; Cuantin; Dibrit 40; Digervin; Dinul; Dipsin; Dispromil; Dispronil; Duovel; Durater; Evatin; Fadin; Fadine; Fadyn; Fagastine; Famo; Famocid; Famodar; Famodil; Famodin; Famodine; Famogard; Famonit; Famopsin; Famos; Famosan; Famotal; Famotep; Famotin; Famovane; Famowal; Famox; Famoxal; Famtac; Famulcer; Fanobel; Fanosin; Fanox; Farmotex; Ferotine; Fibonel; Fluxid; Fudone; Ganor; Gaster; Gastridan; Gastridin; Gastrion; Gastro; Gastrodomina; Gastrofam; Gastropen; Gastrosidin; H2 Bloc; Hacip; Huberdina; Ingastri; Invigan; Lecedil; Logos; Mensoma; Midefam; Mosul; Motiax; Muclox; Mylanta AR; Neocidine; Nevofam; Notidin; Novo-Famotidine; Nu-Famotidine; Nulceran; Nulcerin; Panalba; Pepcid; Pepcid AC; Pepcid RPD; Pepcidin; Pepcidin Rapitab; Pepcidina; Pepcidine; Pepdif; Pepdine; Pepdul; Pepfamin; Peptan; Peptidin; Peptifam; Pepzan; Purifam; Quamatel; Quamtel; Renapepsa; Restadin; Rogasti; Rubacina; Sedanium-R; Sigafam; Supertidine; Tairal; Tamin; Tipodex; Topcid; Ulcatif; Ulceprax; Ulcofam; Ulfagel; Ulfam; Ulfamid; Ulfinol; Ulgarine; Vagostal; Weimok; Whitidin; Yamarin
• 别名: N-[(1S)-1-(Aminocarbonyl)-4-[(2-fluoro-1-iminoethyl)amino]butyl]benzamide; F-Amidine; Famotidina [Spanish]; Famotidinum [Latin]; Famotidine; Amifatidine; Famodil; Ganor; Gaster; Gastridin; Motiax; Pepcid; Pepcidac; Pepcidine; Pepdine; Pepdul; Famotidine

登记号

• CAS号: 877617-45-3; 76824-35-6
• PubChem SID: 160964266; 46507397
• PubChem CID: 5702160

理论计算性质

JChem

• Acid pKa: 9.287259
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.40545
• LogD (pH = 7.4): -2.6732495
• Log P: -1.9501336
• 摩尔折射率: 80.462 cm^3
• 极化性: 30.774752 Å^3
• 极化表面积: 175.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.2
• LOG S: -3.1
• 溶解度: 2.71e-01 g/l

分子性质

理化性质

• 溶解度: 1.1 mg/mL
• 疏水性(logP): -2.1

药理学性质

• 生物活性机理: Gastric secretion inhibitor; Histamine H 2 receptor antagonist; Weak pepsin inhibitor

产品相关信息

• 应用领域: Antiviral agent; Suggested beneficial effect in treatment of schizophrenia.; Used in treatment of gastric and duodenal ulcers, gastro-oesophageal reflux disease and Zollinger-Ellison syndrome.

详细说明

DrugBank - DB00927

• Drug Groups: approved
• Description: A competitive histamine H2-receptor antagonist. Its main pharmacodynamic effect is the inhibition of gastric secretion. [PubChem]
• Indication: For the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD).
• Pharmacology: Famotidine, a competitive histamine H₂-receptor antagonist, is used to treat gastrointestinal disorders such as gastric or duodenal ulcer, gastroesophageal reflux disease, and pathological hypersecretory conditions. Famotidine inhibits many of the isoenzymes of the hepatic CYP450 enzyme system. Other actions of Famotidine include an increase in gastric bacterial flora such as nitrate-reducing organisms.
• Toxicity: Intravenous, mouse: LD₅₀ = 244.4mg/kg; Oral, mouse: LD₅₀ = 4686 mg/kg. Symptoms of overdose include emesis, restlessness, pallor of mucous membranes or redness of mouth and ears, hypotension, tachycardia and collapse.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• Absorption: The bioavailability of oral doses is 40-45%.
• Half Life: 2.5-3.5 hours
• Protein Binding: 15-20%
• Elimination: Renal clearance is 250-450 mL/min, indicating some tubular excretion.
• Clearance: * renal cl=250-450 mL/min
• External Links: Wikipedia; RxList; PDRhealth; Drugs.com

Toronto Research Chemicals - F101250

An inhibitor of Peptidyl arginine deiminase 4 (PAD4) activity with an IC50 value of 21.6 μM in an in vitro activity assay. It irreversibly inactivates (kinact/KI = 3,000 M-1min-1) PAD4 by covalently modifying an active site cysteine that is important for

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