WWL229 , CAS No.1338575-28-2

CAS: 1338575-28-2 Cat. No.: W412977 분자식: C₁₆H₂₂N₂O₅ 분자량: 322.36 PubChem CID: 72183487

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

WWL229 is a selective inhibitor of Ces3 that acts by inhibiting recombinant Ces3 and recapitulating the effects of WWL113 in adipocytes.

Specifications

생화학 및 생리적 메커니즘

WWL229 is a selective inhibitor of Ces3 that acts by inhibiting recombinant Ces3 and recapitulating the effects of WWL113 in adipocytes.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

정식 스마일

COCCCC1CCCCN1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]

IUPAC Name

(4-nitrophenyl) 2-(3-methoxypropyl)piperidine-1-carboxylate

InChIKey

XVBRVSAGMWRVCK-UHFFFAOYSA-N

INCHI

1S/C16H22N2O5/c1-22-12-4-6-13-5-2-3-11-17(13)16(19)23-15-9-7-14(8-10-15)18(20)21/h7-10,13H,2-6,11-12H2,1H3

이성체 SMILES

COCCCC1CCCCN1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]

PubChem CID

72183487

분자량

322.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkaloids and derivatives
• Alternative Parents: Piperidinecarboxylic acids Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Carbamate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Piperidinecarboxylic acid - Alkaloid or derivatives - Phenoxy compound - Nitroaromatic compound - Monocyclic benzene moiety - Piperidine - Benzenoid - Carbamic acid ester - Organic nitro compound - C-nitro compound - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic salt - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
• 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

화학 및 물리적 특성

• 분자량: 322.360 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 322.153 Da
• Monoisotopic Mass: 322.153 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 390.000
• 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