NITD-349 - ≥98% , CAS No.1473450-62-2

CAS: 1473450-62-2 Cat. No.: N412400 Summenformel: C₁₇H₂₀F₂N₂O Molekulargewicht: 306.35

QUALITÄT & REINHEIT ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

NITD-349 is an inhibitor of MmpL3 that shows highly potent anti-mycobacterial activity with MIC50 of 23 nM against virulent Mycobacterium tuberculosis H37Rv.

Spezifikationen

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

528766287

Kanonisches Lächeln

CC1(CCC(CC1)NC(=O)C2=CC3=C(N2)C=C(C=C3F)F)C

IUPAC Name

N-(4,4-dimethylcyclohexyl)-4,6-difluoro-1H-indole-2-carboxamide

InChIKey

UATYSFRIVIHVKL-UHFFFAOYSA-N

INCHI

1S/C17H20F2N2O/c1-17(2)5-3-11(4-6-17)20-16(22)15-9-12-13(19)7-10(18)8-14(12)21-15/h7-9,11,21H,3-6H2,1-2H3,(H,20,22)

Isomere SMILES

CC1(CCC(CC1)NC(=O)C2=CC3=C(N2)C=C(C=C3F)F)C

Molekulargewicht

306.35

Reaxy-Rn

26477694

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26477694&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Indoles Pyrrole carboxamides 2-heteroaryl carboxamides Substituted pyrroles Benzenoids Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Benzenoid - Substituted pyrrole - Aryl halide - Aryl fluoride - Heteroaromatic compound - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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 (nicht menschlich)

Mycobacterium tuberculosis (203094 Activities)

Explore this target

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

Mus musculus (284745 Activities)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 306.350 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 306.154 Da
• Monoisotopic Mass: 306.154 Da
• Topological Polar Surface Area: 44.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 419.000
• 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