FL-411 - 10mM in DMSO , CAS No.2118944-88-8

CAS: 2118944-88-8 Cat. No.: F422570 Molecular Weight: 341.43

GRADE & PURITY 10mM in DMSO

Synonyms

BRD4-IN-1 | Pyrido[4',​3':4,​5]​thieno[2,​3-​d]​pyrimidin-​4(1H)​-​one,5,​6,​7,​8-​tetrahydro-​2-​(4-​hydroxy-​3,​5-​dimethylphenyl)​-​7-​methyl

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

FL-411 FL-411 (BRD4-IN-1) is a potent and selective inhibitor of Bromodomain-containing protein 4 (BRD4) with IC50 of 0.43 μM for BRD4(1). FL-411 induces ATG5-dependent autophagy -associated cell death (ACD) by blocking BRD4-AMPK interaction.

Targets

BRD4(1) (Cell-free assay) 0.43 μM

Specifications

Synonyms

BRD4-IN-1 | Pyrido[4', ​3':4, ​5]​thieno[2, ​3-​d]​pyrimidin-​4(1H)​-​one, 5, ​6, ​7, ​8-​tetrahydro-​2-​(4-​hydroxy-​3, ​5-​dimethylphenyl)​-​7-​methyl

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

FL-411 (BRD4-IN-1) is a potent and selective inhibitor of Bromodomain-containing protein 4 (BRD4) with IC50 of 0.43 μM for BRD4(1). FL-411 induces ATG5-dependent autophagy-associated cell death (ACD) by blocking BRD4-AMPK interaction.

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1O)C)C2=NC3=C(C4=C(S3)CN(CC4)C)C(=O)N2
• IUPAC Name: 5-(4-hydroxy-3,5-dimethylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• InChIKey: PXJZRFLBUBYEPV-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O2S/c1-9-6-11(7-10(2)15(9)22)16-19-17(23)14-12-4-5-21(3)8-13(12)24-18(14)20-16/h6-7,22H,4-5,8H2,1-3H3,(H,19,20,23)
• Isomeric SMILES: CC1=CC(=CC(=C1O)C)C2=NC3=C(C4=C(S3)CN(CC4)C)C(=O)N2
• Molecular Weight: 341.43
• Reaxy-Rn: 31429452
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31429452&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: m-Xylenes Ortho cresols Pyrimidones Aralkylamines Thiophenes Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - M-xylene - Xylene - O-cresol - Aralkylamine - Pyrimidone - Phenol - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Tertiary amine - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - 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

Associated Targets(Human)

BRD4 Tchem Bromodomain-containing protein 4 (6 Activities)

Discover Target: BRD4

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

MCF7 (126967 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-468 (9477 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCT-116 (91556 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-231 (73002 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ULK1 Tchem Serine/threonine-protein kinase ULK1 (1002 Activities)

Discover Target: ULK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)

Discover Target: BRD2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EEF2 Tchem Elongation factor 2 (22 Activities)

Discover Target: EEF2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRDT Tchem Bromodomain testis-specific protein (576 Activities)

Discover Target: BRDT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)

Discover Target: BRD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 341.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 341.12 Da
• Monoisotopic Mass: 341.12 Da
• Topological Polar Surface Area: 93.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 542.000
• 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