GI-570482 - 10mM in DMSO , CAS No.109164-47-8

CAS: 109164-47-8 Cat. No.: G420558 Molecular Weight: 278.32 EC Number: 974-569-7

GRADE & PURITY 10mM in DMSO

Synonyms

IFLab1_001277 | 3-(4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)propanoic acid | BDBM50285380 | CBDivE_002586 | AKOS002665078 | GI-570482 | 3-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}propanoic acid |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

ExoS ADPRT inhibitor; affect signal transduction downstream of the MET receptor; affect signal transduction downstream of the MET receptor; USP14 inhibitor;

Specifications

Synonyms

IFLab1_001277 | 3-(4-oxo-3, 4, 5, 6, 7, 8-hexahydrobenzo[4, 5]thieno[2, 3-d]pyrimidin-2-yl)propanoic acid | BDBM50285380 | CBDivE_002586 | AKOS002665078 | GI-570482 | 3-{3-oxo-8-thia-4, 6-diazatricyclo[7.4.0.0^{2, 7}]trideca-1(9), 2(7), 5-trien-5-yl}propanoic acid |

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CCC(=O)O
• IUPAC Name: 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoic acid
• InChIKey: ZUYIZUTYDFCUMM-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O3S/c16-10(17)6-5-9-14-12(18)11-7-3-1-2-4-8(7)19-13(11)15-9/h1-6H2,(H,16,17)(H,14,15,18)
• Isomeric SMILES: C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CCC(=O)O
• Molecular Weight: 278.32
• Reaxy-Rn: 5973821
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5973821&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Pyrimidones Thiophenes Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Pyrimidone - Pyrimidine - Thiophene - Heteroaromatic compound - Lactam - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 278.330 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 278.073 Da
• Monoisotopic Mass: 278.073 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 438.000
• 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