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17650-98-5 分子结构
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(3S)-3-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-amino-3-[4-(sulfooxy)phenyl]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-indol-3-yl)propanamido]hexanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid

ChemBase编号:286
分子式:C45H57N9O14S
平均质量:980.05098
单一同位素质量:979.37456855
SMILES和InChIs

SMILES:
S(=O)(=O)(Oc1ccc(C[C@H](N)C(=O)N[C@@H]([C@H](O)C)C(=O)NCC(=O)N[C@@H](Cc2c3c([nH]c2)cccc3)C(=O)N[C@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N)cc1)O
Canonical SMILES:
CCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)N
InChI:
InChI=1S/C45H57N9O14S/c1-3-4-13-33(42(61)53-36(22-38(57)58)44(63)52-34(40(47)59)20-26-10-6-5-7-11-26)51-43(62)35(21-28-23-48-32-14-9-8-12-30(28)32)50-37(56)24-49-45(64)39(25(2)55)54-41(60)31(46)19-27-15-17-29(18-16-27)68-69(65,66)67/h5-12,14-18,23,25,31,33-36,39,48,55H,3-4,13,19-22,24,46H2,1-2H3,(H2,47,59)(H,49,64)(H,50,56)(H,51,62)(H,52,63)(H,53,61)(H,54,60)(H,57,58)(H,65,66,67)/t25-,31+,33-,34+,35+,36+,39+/m1/s1
InChIKey:
GZCDGEPFXQGWOW-RMNOTBJOSA-N

引用这个纪录

CBID:286 http://www.chembase.cn/molecule-286.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(3S)-3-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-amino-3-[4-(sulfooxy)phenyl]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-indol-3-yl)propanamido]hexanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid
IUPAC传统名
tymtran
别名
Ceruletide
CAS号
17650-98-5
PubChem SID
160963749
PubChem CID
168399

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB00403 external link
PubChem 168399 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa -2.0331511  质子受体 14 
质子供体 12  LogD (pH = 5.5) -3.5011067 
LogD (pH = 7.4) -5.251442  Log P -1.755828 
摩尔折射率 244.2501 cm3 极化性 97.376465 Å3
极化表面积 380.63 Å2 可自由旋转的化学键 27 
里宾斯基五规则 false 
Log P 0.35  LOG S -5.24 
溶解度 5.67e-03 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
疏水性(logP)
-0.9 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00403 external link
Item Information
Drug Groups approved
Description Caerulein is a specific decapeptide similar in action and composition to the natural gastrointestinal peptide hormone cholecystokinin. It stimulates gastric, biliary, and pancreatic secretion; and certain smooth muscle.
Indication Caerulein stimulates gastric, biliary, and pancreatic secretion; and certain smooth muscle. As such, it is used in paralytic ileus and as diagnostic aid in pancreatic malfunction.
Pharmacology Caerulein is a specific decapeptide similar in action and composition to the natural gastrointestinal peptide hormone cholecystokinin. It stimulates gastric, biliary, and pancreatic secretion; and certain smooth muscle.
Affected Organisms
Humans and other mammals
Absorption Absorbed following intravenous administration.

参考文献

参考文献

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专利

专利

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