(2S,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N',2-dihydroxy-3-(2-methylpropyl)butanediamide

• ChemBase编号: 665
• 分子式: C15H29N3O5
• 平均质量: 331.40786
• 单一同位素质量: 331.21072104
• SMILES: O[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](C(C)(C)C)C(=O)NC)C(=O)NO
• Canonical SMILES: ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)CC(C)C)O
• InChI: InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
• InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N',2-dihydroxy-3-(2-methylpropyl)butanediamide
• IUPAC传统名: @marimastat; marimastat
• 商标名: Marimastat [Usan]
• 别名: marimastat; Marimastat; BB2516, (2S,3R)-N4-[(1S)-2,2-Dimethyl-1-[(methylamino)carbonyl] propyl]-N1,2-dihydroxy-3-(2-methylpropyl)butanediamide; Marimastat

登记号

• CAS号: 154039-60-8
• MDL号: MFCD00866242
• PubChem SID: 46505547; 160964128
• PubChem CID: 119031

理论计算性质

JChem

• Acid pKa: 8.611082
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -0.059247203
• LogD (pH = 7.4): -0.08470642
• Log P: -0.058912538
• 摩尔折射率: 84.1971 cm^3
• 极化性: 33.326736 Å^3
• 极化表面积: 127.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.41
• LOG S: -1.99
• 溶解度: 3.38e+00 g/l

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: solid
• 疏水性(logP): 0.4

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C15H29N3O5

详细说明

DrugBank - DB00786

• Drug Groups: approved; investigational
• Description: Used in the treatment of cancer, Marmiastat is an angiogenesis and metastasis inhibitor. As an angiogenesis inhibitor it limits the growth and production of blood vessels. As an antimetatstatic agent it prevents malignant cells from breaching the basement membranes.
• Indication: For the treatment of various cancers
• Pharmacology: Used in the treatment of cancer, it is an angiogenesis and metastasis inhibitor. As an angiogenesis inhibitor it limits the growth and production of blood vessels. As an antimetatstatic agent it prevents malignant cells from breaching the basement membranes.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia

Sigma Aldrich - M2699

Biochem/physiol Actions
Marimastat is a broad spectrum matrix metalloprotease (MMP) inhibitor