YM-254890 - Moligand™, ≥95% , Inhibitor of G protein subunit alpha q, CAS No.568580-02-9, Inhibitor of G protein subunit alpha q

CAS: 568580-02-9 Cat. No.: Y614922 Molecular Weight: 960.08

GRADE & PURITY Moligand™, ≥95%

Synonyms

L-Threonine, N-acetyl-L-threonyl-(αR)-α-hydroxybenzenepropanoyl-2,3-didehydro-N-methylalanyl-L-alanyl-N-methyl-L-alanyl-(3R)-3-[[(2S,3R)-2-(acetylamino)-3-hydroxy-4-methyl-1-oxopentyl]oxy]-L-leucyl-N,O-dimethyl-, (7→1)-lactone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

L-Threonine, N-acetyl-L-threonyl-(αR)-α-hydroxybenzenepropanoyl-2, 3-didehydro-N-methylalanyl-L-alanyl-N-methyl-L-alanyl-(3R)-3-[[(2S, 3R)-2-(acetylamino)-3-hydroxy-4-methyl-1-oxopentyl]oxy]-L-leucyl-N, O-dimethyl-, (7→1)-lactone

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

YM-254890 is a selective Gαq/11 protein inhibitor isolated from Chromobacterium sp. YM-254890 shows no inhibition of other G protein subtypes. YM-254890 inhibits platelet aggregation induced by ADP by blocking the P2Y1 signal transduction pathway, with an

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of G protein subunit alpha q

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1C(C(=O)OC(C(=O)N(C(=C)C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)OC)C)C(C(C)C)OC(=O)C(C(C(C)C)O)NC(=O)C)C)C)C)C)CC2=CC=CC=C2)NC(=O)C
• IUPAC Name: [(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] (2S,3R)-2-acetamido-3-hydroxy-4-methylpentanoate
• InChIKey: QVYLWCAYZGFGNF-WBWCVGBTSA-N
• INCHI: 1S/C46H69N7O15/c1-22(2)37(56)34(49-30(11)55)45(63)68-38(23(3)4)35-43(61)53(14)36(28(9)65-15)46(64)66-27(8)33(48-29(10)54)44(62)67-32(21-31-19-17-16-18-20-31)42(60)52(13)25(6)39(57)47-24(5)41(59)51(12)26(7)40(58)50-35/h16-20,22-24,26-28,32-38,56H,6,21H2,1-5,7-15H3,(H,47,57)(H,48,54)(H,49,55)(H,50,58)/t24-,26-,27+,28+,32+,33-,34-,35-,36-,37+,38+/m0/s1
• Isomeric SMILES: C[C@@H]1[C@@H](C(=O)O[C@@H](C(=O)N(C(=C)C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)[C@@H](C)OC)C)[C@@H](C(C)C)OC(=O)[C@H]([C@@H](C(C)C)O)NC(=O)C)C)C)C)C)CC2=CC=CC=C2)NC(=O)C
• MeSH Entry Terms: YM-254890;YM254890
• Molecular Weight: 960.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Depsipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Depsipeptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclic depsipeptides
• Alternative Parents: Leucine and derivatives Macrolide lactams Alpha amino acid esters N-acyl-alpha amino acids and derivatives Macrolactams Tricarboxylic acids and derivatives Beta hydroxy acids and derivatives Fatty acid esters Benzene and substituted derivatives Tertiary carboxylic acid amides Acetamides Secondary carboxylic acid amides Secondary alcohols Carboxylic acid esters Lactams Lactones Dialkyl ethers Azacyclic compounds Oxacyclic compounds Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyclic depsipeptide - Leucine or derivatives - Macrolide lactam - Alpha-amino acid ester - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Tricarboxylic acid or derivatives - Beta-hydroxy acid - Fatty acid ester - Monocyclic benzene moiety - Hydroxy acid - Fatty acyl - Benzenoid - Tertiary carboxylic acid amide - Acetamide - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Carboxylic acid ester - Lactam - Lactone - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Dialkyl ether - Ether - Oxacycle - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
• External Descriptors: Not available

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

Associated Targets(Human)

GNAQ Tbio Guanine nucleotide-binding protein G(q) subunit alpha (0 Activities)

Discover Target: GNAQ

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

GNA11 Tchem Guanine nucleotide-binding protein subunit alpha-11 (2 Activities)

Discover Target: GNA11

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

GNA11 Tchem Guanine nucleotide-binding protein subunit alpha-11 (15 Activities)

Discover Target: GNA11

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

GNAS Tbio Guanine nucleotide-binding protein G(s) subunit alpha isoforms XLas (8 Activities)

Discover Target: GNAS

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

Associated Targets(non-human)

Gnao1 Guanine nucleotide-binding protein G(o) subunit alpha (8 Activities)

Discover Target: Gnao1

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

GNAQ Guanine nucleotide binding protein q polypeptide (2 Activities)

Discover Target: GNAQ

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 960.100 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 13
• Exact Mass: 959.485 Da
• Monoisotopic Mass: 959.485 Da
• Topological Polar Surface Area: 286.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 1870.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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