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· · COA & SDS available for every product · Same-day shipping on in-stock items PSB 0739 - Moligand™, ≥95%(HPLC) , Antagonist of P2Y 12 receptor, CAS No.1052087-90-7, Antagonist of P2Y 12 receptor
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥95%(HPLC) Synonyms
1-Amino-9,10-dihydro-9,10-dioxo-4-[[4-(phenylamino)-3-sulfophenyl]amino]-2-anthracenesulfonic acid sodium salt
Storage
Room temperature,Desiccated
Specifications Synonyms
1-Amino-9,10-dihydro-9,10-dioxo-4-[[4-(phenylamino)-3-sulfophenyl]amino]-2-anthracenesulfonic acid sodium salt
Specifications & Purity
Moligand™, ≥95%(HPLC)
Biochemical and Physiological Mechanisms
Highly potent P2Y12receptor antagonist (Ki= 24.9 nM). Unlikeclopidogrel, does not require bioactivation.
Storage
Room temperature,Desiccated
Mechanism of action
Antagonist of P2Y 12 receptor
Names and Identifiers Canonical Smiles
C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
IUPAC Name
disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate
InChIKey
QBLLYXXXOJUNCV-UHFFFAOYSA-L
INCHI
1S/C26H19N3O8S2.2Na/c27-24-21(39(35,36)37)13-19(22-23(24)26(31)17-9-5-4-8-16(17)25(22)30)29-15-10-11-18(20(12-15)38(32,33)34)28-14-6-2-1-3-7-14;;/h1-13,28-29H,27H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
Isomeric SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Benzenoids Class Anthracenes Subclass Anthraquinones Intermediate Tree Nodes Not available Direct Parent Anthraquinones Alternative Parents Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aryl ketones Aniline and substituted anilines Primary aromatic amines Vinylogous amides Sulfonyls Organosulfonic acids Secondary amines Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations Molecular Framework Aromatic homopolycyclic compounds Substituents 9,10-anthraquinone - Anthraquinone - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - Aryl ketone - Monocyclic benzene moiety - Primary aromatic amine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Vinylogous amide - Ketone - Secondary amine - Organic alkali metal salt - Organic oxygen compound - Organic nitrogen compound - Amine - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic sodium salt - Organic oxide - Organic salt - Organic cation - Aromatic homopolycyclic compound Description This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 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.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solubility Solvent:water, Max Conc. mg/mL: 15.24, Max Conc. mM: 25 Molecular Weight 609.500 g/mol XLogP3 Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 11 Rotatable Bond Count 4 Exact Mass 609.025 Da Monoisotopic Mass 609.025 Da Topological Polar Surface Area 215.000 Ų Heavy Atom Count 41 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 3
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