1,2,5-Oxadiazole-3-carboximidamide, 4-amino-N'-hydroxy-N-(phenylmethyl)- , CAS No.O668807

CAS: O668807 Cat. No.: O668807 Peso molecular: 233.23 PubChem CID: 3106159

Synonyms

Cambridge id 5170706 | RDNDSCCANZUONG-UHFFFAOYSA-N | HMS1578L12 | BDBM50300312 | STK746598 | AKOS005607587 | AB00074829-01 | SR-01000197507 | SR-01000197507-1 | 4-amino-N-benzyl-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide | (Z)-4-AMINO-N-BENZYL-N'-HYDRO

Storage

Room temperature

Specifications

Sinónimos

Cambridge id 5170706 | RDNDSCCANZUONG-UHFFFAOYSA-N | HMS1578L12 | BDBM50300312 | STK746598 | AKOS005607587 | AB00074829-01 | SR-01000197507 | SR-01000197507-1 | 4-amino-N-benzyl-N'-hydroxy-1, 2, 5-oxadiazole-3-carboximidamide | (Z)-4-AMINO-N-BENZYL-N'-HYDRO

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 0.8

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CN=C(C2=NON=C2N)NO
• IUPAC Name: 4-amino-N'-benzyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• InChIKey: RDNDSCCANZUONG-UHFFFAOYSA-N
• INCHI: 1S/C10H11N5O2/c11-9-8(14-17-15-9)10(13-16)12-6-7-4-2-1-3-5-7/h1-5,16H,6H2,(H2,11,15)(H,12,13)
• Isómeros SMILES: C1=CC=C(C=C1)CN=C(C2=NON=C2N)NO
• PubChem CID: 3106159
• Peso molecular: 233.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Imidolactams Heteroaromatic compounds Furazans Amidoximes Oxacyclic compounds Azacyclic compounds Primary amines Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Imidolactam - Amidoxime - Heteroaromatic compound - Oxadiazole - Furazan - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Amidine - Hydrocarbon derivative - Amine - Primary amine - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Objetivos asociados (humanos)

IDO1 Tchem Indoleamine 2,3-dioxygenase 1 (2 Activities)

Discover Target: IDO1

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

Caco-2 (12174 Activities)

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

HeLa (62764 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 233.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 233.091 Da
• Monoisotopic Mass: 233.091 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 267.000
• 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