WAY-296485 - 10mM in DMSO , CAS No.314751-79-6

CAS: 314751-79-6 Cat. No.: W423264 분자식: C₁₅H₁₃NO₅S₂ 분자량: 351.4 PubChem CID: 1201213

등급 & 순도 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

beta-catenin modulators; beta-catenin modulators; free fatty acid receptor 1 (FFAR1) modulator; Pin1-modulating compounds; Pin1-modulating compounds;

사양

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

2.866

회전 가능한 결합

5

이름과 식별자

정식 스마일

C1OC2=C(O1)C=C(C=C2)C=C3C(=O)N(C(=S)S3)CCCC(=O)O

IUPAC Name

4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

InChIKey

PNDTVNYIGWIIRZ-GHXNOFRVSA-N

INCHI

1S/C15H13NO5S2/c17-13(18)2-1-5-16-14(19)12(23-15(16)22)7-9-3-4-10-11(6-9)21-8-20-10/h3-4,6-7H,1-2,5,8H2,(H,17,18)/b12-7-

이성체 SMILES

C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)O

PubChem CID

1201213

분자량

351.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Thiazolidinethiones Benzenoids Cyclic dithiocarbamic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Acetals Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Thiazolidinethione - Benzenoid - Cyclic dithiocarbamic acid ester - Thiazolidine - Dithiocarbamic acid ester - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

• DMSO(mM) 최대 용해도: 10
• 분자량: 351.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 351.024 Da
• Monoisotopic Mass: 351.024 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1