TVB-2640 - ≥98% , CAS No.1399177-37-7

CAS: 1399177-37-7 Cat. No.: T414472 Molecular Weight: 439.55 PubChem CID: 66548316

GRADE & PURITY ≥98%

Synonyms

Denifanstat | 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile | 1399177-37-7 | FT-0654318 | A937502 | 4GF95B2LZA | Denifanstat [INN] | 3-(t-butoxycarbonylamino)propanoic acid | BDBM137084 | UNII-4GF95B2LZA

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

TVB-2640 TVB-2640 (ASC-40, FASN-IN-2) is an orally bioavailable, pharmacological fatty acid synthase (FAS/FASN) inhibitor with therapeutic potential in patients with NAFLD and nonalcoholic steatohepatitis.

Targets

FAS

Specifications

Synonyms

Denifanstat | 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1, 2, 4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile | 1399177-37-7 | FT-0654318 | A937502 | 4GF95B2LZA | Denifanstat [INN] | 3-(t-butoxycarbonylamino)propanoic acid | BDBM137084 | UNII-4GF95B2LZA

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

TVB-2640 (ASC-40, FASN-IN-2) is an orally bioavailable, pharmacological fatty acid synthase (FAS/FASN) inhibitor with therapeutic potential in patients with NAFLD and nonalcoholic steatohepatitis.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Product Properties

• ALogP: 4.638
• HBD Count: 1
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 488202053
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202053
• Canonical Smiles: CC1=CC(=C(C=C1C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)C4=NNC(=N4)C)C5CCC5
• IUPAC Name: 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile
• InChIKey: BBGOSBDSLYHMRA-UHFFFAOYSA-N
• INCHI: 1S/C27H29N5O/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31)
• Isomeric SMILES: CC1=CC(=C(C=C1C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)C4=NNC(=N4)C)C5CCC5
• PubChem CID: 66548316
• Molecular Weight: 439.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Phenylpiperidines Phenyl-1,2,4-triazoles o-Toluamides Benzamides Benzonitriles Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Amino acids and derivatives Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-benzoylpiperidine - N-benzoylpiperidine - Phenylpiperidine - Phenyltriazole - Phenyl-1,2,4-triazole - Benzamide - Benzoic acid or derivatives - O-toluamide - N-acyl-piperidine - Toluamide - Benzonitrile - Toluene - Piperidine - Tertiary carboxylic acid amide - Azole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Amino acid or derivatives - Carboxamide group - Tertiary amine - Nitrile - Carbonitrile - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
• 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)

FASN Tchem Fatty acid synthase (2 Activities)

Discover Target: FASN

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 88 mg/mL (200.2 mM); Ethanol: 88 mg/mL (200.2 mM); Water: Insoluble
• Sensitivity: Light sensitive
• DMSO(mg / mL) Max Solubility: 88
• DMSO(mM) Max Solubility: 200.204754862928
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 439.600 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 439.237 Da
• Monoisotopic Mass: 439.237 Da
• Topological Polar Surface Area: 85.700 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 728.000
• 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