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

CAS: 1374601-40-7 Cat. No.: B287662 Molecular Weight: 413.47 EC Number: 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

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 |

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504772248
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772248
• Canonical Smiles: 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)
• Isomeric SMILES: COC(=O)C1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4
• Molecular Weight: 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
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 8.27, Max Conc. mM: 20
• Molecular Weight: 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