BRD 4770 - Moligand™, ≥98%(HPLC) , CAS No.1374601-40-7

CAS: 1374601-40-7 Cat. No.: B287662 Formula: C₂₅H₂₃N₃O₃ Peso molecolare: 413.47 Numero EC: 802-776-3

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

A14401 | BRD 4770 | BRD4770 | BRD-4770 | FT-0733814 | MFCD23143627 | methyl 2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylate | Methyl-2-(benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylate | NCGC00351780-04 | BRD-K72264770-001-01-6 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

A14401 | BRD 4770 | BRD4770 | BRD-4770 | FT-0733814 | MFCD23143627 | methyl 2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylate | Methyl-2-(benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylate | NCGC00351780-04 | BRD-K72264770-001-01-6 |

Specifiche e purezza

Moligand™, ≥98%(HPLC)

Meccanismi biochimici e fisiologici

G9a inhibitor and S-adenosyl methionine (SAM) mimetic. Inhibits methylation of H3K9 (EC50~ 5 μM) and induces senescence in PANC-1 cells. Induces ATM activation without DNA damage. Cell permeable.BRD4770 is a selective inhibitor of the histone methyltransf

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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

Grado

Moligand™

Purezza

≥98%(HPLC)

Nomi e identificatori

Pubchem Sid

504772248

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772248

Sorrisi canonici

COC(=O)C1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4

IUPAC Name

methyl 2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylate

InChIKey

UCGWYCMPZXDHNR-UHFFFAOYSA-N

INCHI

1S/C25H23N3O3/c1-31-24(30)20-14-15-22-21(17-20)26-25(27-23(29)19-12-6-3-7-13-19)28(22)16-8-11-18-9-4-2-5-10-18/h2-7,9-10,12-15,17H,8,11,16H2,1H3,(H,26,27,29)

Isomeri SMILES

COC(=O)C1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4

Peso molecolare

413.47

Reaxy-Rn

27989837

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27989837&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Benzamides Benzoyl derivatives N-substituted imidazoles Methyl esters Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzimidazole - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Methyl ester - Azole - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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)

PANC-1 (6144 Activities)

Explore this target

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solvent:DMSO, Max Conc. mg/mL: 8.27, Max Conc. mM: 20
• Peso molecolare: 413.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 413.174 Da
• Monoisotopic Mass: 413.174 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 601.000
• 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