CL-300619 - 10mM in DMSO , CAS No.19819-18-2

CAS: 19819-18-2 Cat. No.: C422406 Formula: C₁₆H₁₄N₂OS Peso molecolare: 282.36

QUALITÀ & PUREZZA 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

Panoramica

antiinflammatory agents; BRD4 Inhibitor; anticancer efficacy.

Specifiche

Sinonimi

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

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

ALogP

3.663

hba_count

2

Conteggio HBD

1

Legame rotabile

1

Nomi e identificatori

Pubchem Sid

528763767

Sorrisi canonici

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)

Isomeri SMILES

C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC=CC=C4

Peso molecolare

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
    • Classe Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

MCF7 (126967 Activities)

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HCT-116 (91556 Activities)

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A2780 (11979 Activities)

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MDA-MB-231 (73002 Activities)

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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

Obiettivi associati (non umani)

Mycobacterium tuberculosis (203094 Activities)

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CHO (4503 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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