DMU2139 - 10mM in DMSO , CAS No.104890-70-2

CAS: 104890-70-2 Cat. No.: D420463 Fórmula: C₁₉H₁₅NO₂ Peso molecular: 289.33

CALIDAD & PUREZA 10mM in DMSO

Synonyms

2-​Propen-​1-​one,1-​(6-​methoxy-​2-​naphthalenyl)​-​3-​(3-​pyridinyl)​-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

DMU2139 is a potent and specific inhibitor ofCYP1B1with IC50 of 9 nM.

Targets

CYP1B1 (Cell-free assay) 9 nM

Especificaciones

Sinónimos

2-​Propen-​1-​one,1-​(6-​methoxy-​2-​naphthalenyl)​-​3-​(3-​pyridinyl)​-

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

DMU2139 is a potent and specific inhibitor of CYP1B1 with IC50 of 9 nM.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Propiedades del producto

ALogP

3.443

hba_count

3

Enlace rotable

4

Nombres e identificadores

Pubchem Sid

528764211

Sonrisas canónicas

COC1=CC2=C(C=C1)C=C(C=C2)C(=O)C=CC3=CN=CC=C3

IUPAC Name

(E)-1-(6-methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one

InChIKey

MPDPEUALCUWORP-RUDMXATFSA-N

INCHI

1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+

Isómeros SMILES

COC1=CC2=C(C=C1)C=C(C=C2)C(=O)/C=C/C3=CN=CC=C3

Peso molecular

289.33

Reaxy-Rn

35887544

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35887544&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aryl ketones Anisoles Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Enones Acryloyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Anisole - Aryl ketone - Phenol ether - Alkyl aryl ether - Pyridine - Acryloyl-group - Enone - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Ketone - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Objetivos asociados (humanos)

CYP1B1 Tchem Cytochrome P450 1B1 (4 Activities)

Discover Target: CYP1B1

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

CYP1A1 Tchem Cytochrome P450 1A1 (1 Activities)

Discover Target: CYP1A1

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

CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

Discover Target: CYP1B1

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

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 58
• DMSO (mM) Solubilidad máxima: 200.463138976255
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 289.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 289.11 Da
• Monoisotopic Mass: 289.11 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 406.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1