SBC-115,337 - Moligand™ , Inhibitor of proprotein convertase subtilisin/kexin type 9, CAS No.S613471, Inhibitor of proprotein convertase subtilisin/kexin type 9

CAS: S613471 Cat. No.: S613471 PubChem CID: 1369939

GRADE & PURITY Moligand™

Synonyms

SBC-115337

Storage

Room temperature

Specifications

Synonyms

SBC-115337

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of proprotein convertase subtilisin/kexin type 9

Names and Identifiers

• Canonical Smiles: O=C(c1ccc(cc1)NC(=O)c1oc2c(c1)cccc2)Nc1ccc(cc1)c1oc2c(n1)cccc2
• IUPAC Name: N-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide
• InChIKey: ALQIZRCPSILFNQ-UHFFFAOYSA-N
• INCHI: 1S/C29H19N3O4/c33-27(30-21-15-11-19(12-16-21)29-32-23-6-2-4-8-25(23)36-29)18-9-13-22(14-10-18)31-28(34)26-17-20-5-1-3-7-24(20)35-26/h1-17H,(H,30,33)(H,31,34)
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(O2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6O5
• PubChem CID: 1369939

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 2-furanilides Phenyl-1,3-oxazoles Benzamides Benzofurans Benzoxazoles 2-heteroaryl carboxamides Benzoyl derivatives Furoic acid and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Furanilide - 2-furanilide - Phenyl-1,3-oxazole - Benzamide - Benzofuran - Benzoic acid or derivatives - Benzoxazole - 2-heteroaryl carboxamide - Furoic acid or derivatives - Benzoyl - Azole - Heteroaromatic compound - Furan - Oxazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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)

PCSK9 Tclin Proprotein convertase subtilisin/kexin type 9 (1 Activities)

Discover Target: PCSK9

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

PCSK9 Tclin Subtilisin/kexin type 9 (362 Activities)

Discover Target: PCSK9

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 473.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 473.138 Da
• Monoisotopic Mass: 473.138 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 776.000
• 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: 1