Moxilubant , CAS No.146978-48-5

CAS: 146978-48-5 Cat. No.: M669052 分子式: C₂₆H₃₇N₃O₄ 分子量: 455.6 PubChem CID: 9955657

Synonyms

MOXILUBANT | Moxilubant [INN] | UNII-2F3QKD3W17 | 2F3QKD3W17 | CGS-250190 | 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide | 146957-32-6 | DTXSID90163552 | BDBM50052021 | PDSP1_001238 | PDSP2_001222 | L001488 | Q27254649 | 4-

Storage

Room temperature

Specifications

同義語

MOXILUBANT | Moxilubant [INN] | UNII-2F3QKD3W17 | 2F3QKD3W17 | CGS-250190 | 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide | 146957-32-6 | DTXSID90163552 | BDBM50052021 | PDSP1_001238 | PDSP2_001222 | L001488 | Q27254649 | 4-

保管条件

Room temperature

アクションタイプ

ANTAGONIST

製品の性質

• ALogP: 4.6

名前と識別子

• カノニカル・スマイル: CC(C)N(C(C)C)C(=O)C1=CC(=C(C=C1)OCCCCCOC2=CC=C(C=C2)C(=N)N)OC
• IUPAC Name: 4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
• InChIKey: VAYJLOGCWOXMAS-UHFFFAOYSA-N
• INCHI: 1S/C26H37N3O4/c1-18(2)29(19(3)4)26(30)21-11-14-23(24(17-21)31-5)33-16-8-6-7-15-32-22-12-9-20(10-13-22)25(27)28/h9-14,17-19H,6-8,15-16H2,1-5H3,(H3,27,28)
• 異性体SMILES: CC(C)N(C(C)C)C(=O)C1=CC(=C(C=C1)OCCCCCOC2=CC=C(C=C2)C(=N)N)OC
• PubChem CID: 9955657
• 分子量: 455.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Carboximidamides Carboxamidines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Tertiary carboxylic acid amide - Carboxamide group - Carboximidamide - Ether - Carboxylic acid derivative - Carboxylic acid amidine - Amidine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

関連ターゲット（人間）

LTB4R Tchem Leukotriene B4 receptor 1 (1 Activities)

Discover Target: LTB4R

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

LTB4R Tchem Leukotriene B4 receptor 1 (1083 Activities)

Discover Target: LTB4R

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

Homo sapiens (32628 Activities)

Explore this target

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

関連ターゲット（非人間）

Mus musculus (284745 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 455.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 13
• Exact Mass: 455.278 Da
• Monoisotopic Mass: 455.278 Da
• Topological Polar Surface Area: 97.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 582.000
• 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