AEM1 - ≥98% , CAS No.1030123-90-0

CAS: 1030123-90-0 Cat. No.: A412954 분자식: C₂₀H₁₄FN₃O₂S 분자량: 379.41

GRADE & PURITY ≥98%

Synonyms

ARE expression modulator 1 | N-(1,3-Benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-thieno[2,3-d]pyrimidin-4-amine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

AEM1 is an inhibitor of deregulated NRF2 transcriptional activity in cancer.

Specifications

동의어

ARE expression modulator 1 | N-(1,3-Benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-thieno[2,3-d]pyrimidin-4-amine

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

AEM1 is an inhibitor of deregulated NRF2 transcriptional activity in cancer.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528763034
• 정식 스마일: C1OC2=C(O1)C=C(C=C2)CNC3=C4C(=CSC4=NC=N3)C5=CC=C(C=C5)F
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
• InChIKey: QGYLTGSHWIGJJD-UHFFFAOYSA-N
• INCHI: 1S/C20H14FN3O2S/c21-14-4-2-13(3-5-14)15-9-27-20-18(15)19(23-10-24-20)22-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,9-10H,8,11H2,(H,22,23,24)
• 이성체 SMILES: C1OC2=C(O1)C=C(C=C2)CNC3=C4C(=CSC4=NC=N3)C5=CC=C(C=C5)F
• 분자량: 379.41
• Reaxy-Rn: 62954592
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=62954592&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Benzodioxoles Secondary alkylarylamines Fluorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl fluorides Thiophenes Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Thienopyrimidine - Aminopyrimidine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Thiophene - Acetal - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 379.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 379.079 Da
• Monoisotopic Mass: 379.079 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 508.000
• 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