GRADE & PURITY 10mM in DMSO

Synonyms

Antiproliferative agent-15 | 2-Phenyl-5,6,7,8-tetrahydro(1)benzothieno(2,3-d)pyrimidin-4(1H)-one | HY-W278944 | AKOS000281431 | 2-Phenyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one | (1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 5,6,7,8-tetra

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

antiinflammatory agents; BRD4 Inhibitor; anticancer efficacy.

Specifications

Synonyms

Antiproliferative agent-15 | 2-Phenyl-5, 6, 7, 8-tetrahydro(1)benzothieno(2, 3-d)pyrimidin-4(1H)-one | HY-W278944 | AKOS000281431 | 2-Phenyl-5, 6, 7, 8-tetrahydro-3H-benzo[4, 5]thieno[2, 3-d]pyrimidin-4-one | (1)Benzothieno(2, 3-d)pyrimidin-4(1H)-one, 5, 6, 7, 8-tetra

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.

Product Properties

• ALogP: 3.663
• hba_count: 2
• HBD Count: 1
• Rotatable Bond: 1

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC=CC=C4
• IUPAC Name: 2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• InChIKey: CDFWRIZOSNAGCV-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2OS/c19-15-13-11-8-4-5-9-12(11)20-16(13)18-14(17-15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,17,18,19)
• Isomeric SMILES: C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC=CC=C4
• Molecular Weight: 282.36
• Reaxy-Rn: 548025
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=548025&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 Benzene and substituted derivatives Thiophenes Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Thiophene - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - 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)

MCF7 (126967 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

A2780 (11979 Activities)

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MDA-MB-231 (73002 Activities)

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

HCT-15 (51914 Activities)

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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

Associated Targets(non-human)

Mycobacterium tuberculosis (203094 Activities)

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

CHO (4503 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 282.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 282.083 Da
• Monoisotopic Mass: 282.083 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 430.000
• 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