Azimilide hydrochloride , CAS No.149888-94-8

CAS: 149888-94-8 Cat. No.: A669786 Summenformel: C₂₃H₂₈ClN₅O₃ · 2HCl Molekulargewicht: 530.88 EG-Nummer: 802-898-7 PubChem CID: 9571003

Storage

Room temperature

Specifications

Storage

Room temperature

Aktionsart

INHIBITOR

Namen und Kennungen

Kanonisches Lächeln

CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)N=CC3=CC=C(O3)C4=CC=C(C=C4)Cl.Cl.Cl

IUPAC Name

1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione;dihydrochloride

InChIKey

HHPSICLSNHCSNZ-BYEGLACWSA-N

INCHI

1S/C23H28ClN5O3.2ClH/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18;;/h4-9,16H,2-3,10-15,17H2,1H3;2*1H/b25-16+;;

Isomere SMILES

CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)/N=C/C3=CC=C(O3)C4=CC=C(C=C4)Cl.Cl.Cl

WGK Deutschland

3

PubChem CID

9571003

Molekulargewicht

530.88

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azolidines
      • Subclass Imidazolidines
        • Ebene5 Imidazolidinones
          • Ebene6 Imidazolidinediones
            • Ebene7 Hydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones
• Direct Parent: Hydantoins
• Alternative Parents: Alpha amino acids and derivatives N-methylpiperazines Chlorobenzenes Semicarbazones Aryl chlorides Dicarboximides Heteroaromatic compounds Furans Trialkylamines Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Carbonyl compounds Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydantoin - Alpha-amino acid or derivatives - Chlorobenzene - Halobenzene - N-methylpiperazine - N-alkylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Semicarbazone - Benzenoid - Heteroaromatic compound - Dicarboximide - Semicarbazide - Furan - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carbonic acid derivative - Oxacycle - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
• 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)

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: 530.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 529.141 Da
• Monoisotopic Mass: 529.141 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 677.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

XLogP3