選挙の表彰台 - モリガンド™, ≥98 , P-glycoprotein 1 inhibitor, CAS No.121584-18-7, P-glycoprotein 1 inhibitor

CAS: 121584-18-7 Cat. No.: V127307 分子式: C₆₃H₁₁₁N₁₁O₁₂ 分子量: 1214.62 PubChem CID: 5281884

グレード＆純度 Moligand™, ≥98%

Synonyms

Sdz-psc-833 | SDZ PSC833 | Valspodar; (PSC-833 | SCHEMBL21751941 | Cyclosporin A, 6-[(2S,4R,6E)-4-methyl-2-(methylamino)-3-oxo-6-octenoic acid]-7-L-valine- | Sdz psc 833 | 6-[(2S,4R,6E)-4-Methyl-2-(methylamino)-3-oxo-6-octenoicacid]-7-L-valinecyclosporin

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

Valspodar（PSC833）は、特異的なP-糖蛋白阻害剤であり、MDR制御剤である。進行上皮性卵巣癌の研究に化学増感剤としてよく使用される。

仕様

同義語

Sdz-psc-833 | SDZ PSC833 | Valspodar; (PSC-833 | SCHEMBL21751941 | Cyclosporin A, 6-[(2S,4R,6E)-4-methyl-2-(methylamino)-3-oxo-6-octenoic acid]-7-L-valine- | Sdz psc 833 | 6-[(2S,4R,6E)-4-Methyl-2-(methylamino)-3-oxo-6-octenoicacid]-7-L-valinecyclosporin

仕様と純度

モリガンド™, ≥98

生化学的・生理学的メカニズム

ValspodarはP-糖タンパク質（P-gp）阻害剤であり、多剤耐性（MDR）の克服を目的として前臨床試験および臨床試験で広く使用されている。ラットにおいて、Valspodarはその構造と同様に、肝抽出が少なく、広範囲に分布するという特性を示した。

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

P-glycoprotein 1 inhibitor

注

可能な限り、溶液はその日のうちに調製し、使用すること。ただし、事前にストック溶液を調製する必要がある場合は、密栓したバイアルに分注した溶液を-20℃で保存することをお勧めします。通常、これらは1ヶ月間使用可能です。使用前、バイアルを開封する前に、製品を少なくとも1時間室温に平衡化させることをお勧めします。溶解性、使用方法、取り扱いについて、さらに詳しいアドバイスが必要ですか？詳しくは、よくある質問（FAQ）のページをご覧ください。

純度

≥98%

製品の性質

ALogP

7.7

名前と識別子

パブケム・シド

504763389

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504763389

カノニカル・スマイル

CC=CCC(C)C(=O)C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C

IUPAC Name

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

InChIKey

YJDYDFNKCBANTM-QCWCSKBGSA-N

INCHI

1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1

異性体SMILES

C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C

WGKドイツ

3

PubChem CID

5281884

分子量

1214.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Peptidomimetics
      • Subclass Peptoid-peptide hybrids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Peptidomimetics
• Subclass: Peptoid-peptide hybrids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclosporins
• Alternative Parents: Oligopeptides Macrolactams Alpha amino acids and derivatives 1,3-dicarbonyl compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Lactams Ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Cyclosporin-backbone - Alpha-oligopeptide - Macrolactam - Alpha-amino acid or derivatives - 1,3-dicarbonyl compound - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as cyclosporins. These are cyclic depsipeptides containing the cyclosporin backbone.
• External Descriptors: homodetic cyclic peptide

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

ABCB1 Tchem Multidrug resistance protein 1 (0 Activities)

Discover Target: ABCB1

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

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)

Discover Target: ABCG2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1A2 Tchem Solute carrier organic anion transporter family member 1A2 (104 Activities)

Discover Target: SLCO1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO2B1 Tchem Solute carrier organic anion transporter family member 2B1 (580 Activities)

Discover Target: SLCO2B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

Discover Target: ABCC4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MRP3 Multidrug resistance associated protein (78 Activities)

Discover Target: MRP3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Abcc1 Multidrug resistance-associated protein 1 (42 Activities)

Discover Target: Abcc1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Abcb1a P-glycoprotein 3 (492 Activities)

Discover Target: Abcb1a

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

L929 (3802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO
• 分子量: 1214.600 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 15
• Exact Mass: 1213.84 Da
• Monoisotopic Mass: 1213.84 Da
• Topological Polar Surface Area: 276.000 Ų
• Heavy Atom Count: 86
• Formal Charge: 0
• Complexity: 2410.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1