GSK2879552 - Moligand™, 10mM in DMSO , Inhibitor of lysine demethylase 1A, CAS No.1401966-69-5(free), Inhibitor of lysine demethylase 1A

CAS: 1401966-69-5(free) Cat. No.: G580401 Peso molecular: 364.48

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

1401966-69-5 | 4-[[4-[[((1R,2S)-2-Phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid | GSK 2879552 [WHO-DD] | IDI1_002900 | MFCD28411435 | 4-((4-((((1R,2S)-2-Phenylcyclopropyl)amino)methyl)piperidin-1-yl)methyl)benzoic acid | 4-((4-(((trans

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

GSK2879552 is a selective, orally bioavailable, irreversible, mechanism-based inactivator of lysine-specific demethylase 1 (LSD1)/corepressor, with potential antineoplastic activity.

Specifications

Sinónimos

1401966-69-5 | 4-[[4-[[((1R, 2S)-2-Phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid | GSK 2879552 [WHO-DD] | IDI1_002900 | MFCD28411435 | 4-((4-((((1R, 2S)-2-Phenylcyclopropyl)amino)methyl)piperidin-1-yl)methyl)benzoic acid | 4-((4-(((trans

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

GSK2879552 an orally active, selective and irreversible inhibitor of lysine specific demethylase 1 (LSD1/ KDM1A) , with potential antineoplastic activity.

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.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of lysine demethylase 1A

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1CNC2CC2C3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O
• IUPAC Name: 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
• InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
• INCHI: 1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
• Isómeros SMILES: C1CN(CCC1CN[C@@H]2C[C@H]2C3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O
• Peso molecular: 364.48
• Reaxy-Rn: 29487399
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29487399&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Benzoic acids Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Trialkylamines Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Secondary amine - Azacycle - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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)

KDM1A Tchem Lysine-specific histone demethylase 1A (8 Activities)

Discover Target: KDM1A

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

DU-145 (51482 Activities)

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

PC-3 (62116 Activities)

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

RPMI-8226 (44974 Activities)

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

A549 (127892 Activities)

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

ECa-109 cell line (1254 Activities)

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

Kasumi 1 (420 Activities)

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

PC-9 (1037 Activities)

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

MV4-11 (7307 Activities)

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

KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)

Discover Target: KDM1A

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

KDM1B Tbio Lysine-specific histone demethylase 1B (147 Activities)

Discover Target: KDM1B

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

MGC-803 (6426 Activities)

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

MM1.S (1111 Activities)

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Schistosoma mansoni (6170 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 364.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 364.215 Da
• Monoisotopic Mass: 364.215 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 475.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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