(3S,4R)-4-(6-chloro-3-oxo-1,2-benzoxazol-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile - Moligand™ , Allosteric modulator of ABCC9, CAS No.S608693, Allosteric modulator of ABCC9

CAS: S608693 Cat. No.: S608693 PubChem CID: 42609940

GRADE & PURITY Moligand™

Synonyms

compound 13b

Storage

Room temperature

Specifications

Synonyms

compound 13b

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of ABCC9

Names and Identifiers

• Canonical Smiles: N#Cc1ccc2c(c1)[C@@H](n1oc3c(c1=O)ccc(c3)Cl)[C@@H](C(O2)(C)C)O
• IUPAC Name: (3S,4R)-4-(6-chloro-3-oxo-1,2-benzoxazol-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
• InChIKey: LSWVRWFSRJQEKB-SJORKVTESA-N
• INCHI: 1S/C19H15ClN2O4/c1-19(2)17(23)16(13-7-10(9-21)3-6-14(13)25-19)22-18(24)12-5-4-11(20)8-15(12)26-22/h3-8,16-17,23H,1-2H3/t16-,17+/m1/s1
• Isomeric SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3C(=O)C4=C(O3)C=C(C=C4)Cl)O)C
• PubChem CID: 42609940

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,2-dimethyl-1-benzopyrans
• Alternative Parents: Benzisoxazolones Alkyl aryl ethers Benzenoids Aryl chlorides Isoxazoles Heteroaromatic compounds Secondary alcohols Lactams Oxacyclic compounds Nitriles Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,2-dimethyl-1-benzopyran - Benzisoxazolone - Benzisoxazole - Alkyl aryl ether - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Isoxazole - Secondary alcohol - Lactam - Oxacycle - Ether - Azacycle - Carbonitrile - Nitrile - Organooxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Cyanide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
• 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)

ABCC9 Tclin ATP-binding cassette sub-family C member 9 (2 Activities)

Discover Target: ABCC9

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

ABCC9 Tclin Sulfonylurea receptor 2 (109 Activities)

Discover Target: ABCC9

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

Mechanisms of Action