LB 42708 - Moligand™, ≥97% , CAS No.226929-39-1

CAS: 226929-39-1 Cat. No.: L353980 Summenformel: C₃₀H₂₇BrN₄O₂ Molekulargewicht: 555.46

GRADE & PURITY Moligand™, ≥97%

Synonyms

4-[[1-[[1-[(4-Bromophenyl)methyl]-1H-imidazol-5-yl]methyl]-4-(1-naphthalenyl)-1H-pyrrol-3-yl]carbonyl]morpholine | [1-[[1-[(4-Bromophenyl)methyl]-1H-imidazol-5-yl]methyl]-4-(1-naphthalenyl)-1H-pyrrol-3-yl]-4-morpholinylmethanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

4-[[1-[[1-[(4-Bromophenyl)methyl]-1H-imidazol-5-yl]methyl]-4-(1-naphthalenyl)-1H-pyrrol-3-yl]carbonyl]morpholine | [1-[[1-[(4-Bromophenyl)methyl]-1H-imidazol-5-yl]methyl]-4-(1-naphthalenyl)-1H-pyrrol-3-yl]-4-morpholinylmethanone

Spezifikationen & Reinheit

Moligand™, ≥97%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504765243
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765243
• Kanonisches Lächeln: C1COCCN1C(=O)C2=CN(C=C2C3=CC=CC4=CC=CC=C43)CC5=CN=CN5CC6=CC=C(C=C6)Br
• IUPAC Name: [1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-morpholin-4-ylmethanone
• InChIKey: GUUIRIMAQGOLHT-UHFFFAOYSA-N
• INCHI: 1S/C30H27BrN4O2/c31-24-10-8-22(9-11-24)17-35-21-32-16-25(35)18-33-19-28(27-7-3-5-23-4-1-2-6-26(23)27)29(20-33)30(36)34-12-14-37-15-13-34/h1-11,16,19-21H,12-15,17-18H2
• Isomere SMILES: C1COCCN1C(=O)C2=CN(C=C2C3=CC=CC4=CC=CC=C43)CC5=CN=CN5CC6=CC=C(C=C6)Br
• Molekulargewicht: 555.46
• Reaxy-Rn: 13752856
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13752856&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Morpholine carboxylic acids and derivatives Pyrrole carboxamides Bromobenzenes Aryl bromides Substituted pyrroles N-substituted imidazoles Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Morpholine-4-carboxylic acid or derivatives - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Morpholine - Oxazinane - Substituted pyrrole - Azole - Pyrrole - Tertiary carboxylic acid amide - Imidazole - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

FNTA Tclin Protein farnesyltransferase (3470 Activities)

Discover Target: FNTA

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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 555.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 554.132 Da
• Monoisotopic Mass: 554.132 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 756.000
• 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