Valspodar - Moligand™, ≥98% , P-glycoprotein 1 inhibitor, CAS No.121584-18-7, P-glycoprotein 1 inhibitor

CAS: 121584-18-7 Cat. No.: V127307 Summenformel: C₆₃H₁₁₁N₁₁O₁₂ Molekulargewicht: 1214.62 PubChem CID: 5281884

QUALITÄT & REINHEIT 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Valspodar (PSC 833) is a specific P-glycoprotein inhibitor and MDR regulator often used as a chemical sensitizer to study advanced epithelial ovarian cancer.

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

Valspodar is a P-glycoprotein (P-gp) inhibitor that has been widely used in preclinical and clinical studies to overcome multidrug resistance (MDR). In rats, Valspodar exhibits low hepatic extraction and broad distribution, similar to its structural analo

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

P-glycoprotein 1 inhibitor

Hinweis

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Reinheit

≥98%

Produkteigenschaften

ALogP

7.7

Namen und Kennungen

Pubchem Sid

504763389

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere 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 Deutschland

3

PubChem CID

5281884

Molekulargewicht

1214.62

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO
• Molekulargewicht: 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