satavaptan - Moligand™ , Antagonist of V 1A receptor;Antagonist of V 1B receptor;Antagonist of V 2 receptor, CAS No.185913-78-4, Antagonist of V 1A receptor;Antagonist of V 1B receptor;Antagonist of V 2 receptor

CAS: 185913-78-4 Cat. No.: S613433 分子式: C₃₃H₄₅N₃O₈S 分子量: 643.79 EC番号: 686-166-0

GRADE & PURITY Moligand™

Synonyms

Q27454691 | DTXSID60870165 | SR-121463F | N-tert-Butyl-4-{5'-ethoxy-4-[2-(morpholin-4-yl)ethoxy]-2'-oxospiro[cyclohexane-1,3'-indole]-1'(2'H)-sulfonyl}-3-methoxybenzamide | 4-{[(1s,4s)-5'-Ethoxy-4-[2-(4-morpholinyl)ethoxy]-2'-oxospiro[cyclohexane-1,3'-ind

Storage

Room temperature

Specifications

同義語

Q27454691 | DTXSID60870165 | SR-121463F | N-tert-Butyl-4-{5'-ethoxy-4-[2-(morpholin-4-yl)ethoxy]-2'-oxospiro[cyclohexane-1,3'-indole]-1'(2'H)-sulfonyl}-3-methoxybenzamide | 4-{[(1s,4s)-5'-Ethoxy-4-[2-(4-morpholinyl)ethoxy]-2'-oxospiro[cyclohexane-1,3'-ind

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Antagonist of V 1A receptor;Antagonist of V 1B receptor;Antagonist of V 2 receptor

名前と識別子

• カノニカル・スマイル: CCOc1ccc2c(c1)[C@@]1(CC[C@H](CC1)OCCN1CCOCC1)C(=O)N2S(=O)(=O)c1ccc(cc1OC)C(=O)NC(C)(C)C
• IUPAC Name: 4-{[(1s,4s)-5'-Ethoxy-4-[2-(4-morpholinyl)ethoxy]-2'-oxospiro[cyclohexane-1,3'-indol]-1'(2'H)-yl]sulfonyl}-3-methoxy-N-(2-methyl-2-propanyl)benzamide
• InChIKey: QKXJWFOKVQWEDZ-VCCCEUOBSA-N
• INCHI: 1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)/t24-,33+
• 異性体SMILES: CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)OCCN4CCOCC4)S(=O)(=O)C5=C(C=C(C=C5)C(=O)NC(C)(C)C)OC
• 分子量: 643.79
• Reaxy-Rn: 9602759
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9602759&ln=

関連ターゲット（人間）

AVPR1A Tclin Vasopressin V1a receptor (1 Activities)

Discover Target: AVPR1A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AVPR1B Tclin Vasopressin V1b receptor (1 Activities)

Discover Target: AVPR1B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AVPR2 Tclin Vasopressin V2 receptor (1 Activities)

Discover Target: AVPR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

作用メカニズム

化学的性質と物理的性質

• 分子量: 643.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 643.293 Da
• Monoisotopic Mass: 643.293 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1