ANA-12 - ≥96% , CAS No.219766-25-3

CAS: 219766-25-3 Cat. No.: A168673 Molecular Weight: 407.49 EC Number: 803-090-7

GRADE & PURITY ≥96%

Synonyms

AS-16798 | DTXSID501045818 | HY-12497 | A878840 | CHEBI:140465 | ANA12 | ANA-12 | N-{2-[(2-oxoazepan-3-yl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide | N-(2-(((Hexahydro-2-oxo-1H-azepin-3-yl)amino)carbonyl)phenyl)benzo(b)thiophene-2-carboxamide | SCH

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ANA-12 is an effective and selective TrkB antagonist with IC50 of 45.6 nM and 41.1 μM for high affinity and low affinity sites respectively.

Specifications

Synonyms

AS-16798 | DTXSID501045818 | HY-12497 | A878840 | CHEBI:140465 | ANA12 | ANA-12 | N-{2-[(2-oxoazepan-3-yl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide | N-(2-(((Hexahydro-2-oxo-1H-azepin-3-yl)amino)carbonyl)phenyl)benzo(b)thiophene-2-carboxamide | SCH

Specifications & Purity

≥96%

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.

Note

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.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504762185
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762185
• Canonical Smiles: C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3
• IUPAC Name: N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
• InChIKey: TUSCYCAIGRVBMD-UHFFFAOYSA-N
• INCHI: 1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)
• Isomeric SMILES: C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3
• WGK Germany: 3
• Molecular Weight: 407.49
• Reaxy-Rn: 29788980
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29788980&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophene-2-carboxanilides
• Alternative Parents: Aromatic anilides N-acyl-alpha amino acids and derivatives Benzamides 2,3,5-trisubstituted thiophenes Thiophene carboxamides 2-heteroaryl carboxamides Benzoyl derivatives Caprolactams Azepanes Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene-2-carboxanilide - Aromatic anilide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Benzamide - Benzoic acid or derivatives - 2-heteroaryl carboxamide - Caprolactam - Benzoyl - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Azepane - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Heteroaromatic compound - Thiophene - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophene-2-carboxanilides. These are aromatic heteropolycyclic compounds that contain a 1-benzothiophene ring system, which is substituted with an anilide 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(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 35 mg/mL (85.9 mM)；Ethanol: <1 mg/mL；Water: <1 mg/mL
• Molecular Weight: 407.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 407.13 Da
• Monoisotopic Mass: 407.13 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 628.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1