INCB024360 analogue - ≥98% , CAS No.914471-09-3

CAS: 914471-09-3 Cat. No.: I126281 Molecular Weight: 271.64

GRADE & PURITY ≥98%

Synonyms

NSC785571 | NSC-785571 | SCHEMBL19654569 | UNII-2HR315841W | 914471-09-3 (INCB14943) | BDBM50300305 | (4E)-4-[(3-chloro-4-fluoroanilino)-nitrosomethylidene]-1,2,5-oxadiazol-3-amine | HMS3653H15 | US10202388, Ref. B | 4-Amino-N'-(3-chloro-4-fluorophenyl)-N

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

INCB024360 analogue is a potent, competitive IDO1 (indoleamine-(2,3)-dioxygenase) inhibitor with IC50 of 67 nM
A competitive indoleamine 2,3-dioxygenase inhibitor

Specifications

Synonyms

NSC785571 | NSC-785571 | SCHEMBL19654569 | UNII-2HR315841W | 914471-09-3 (INCB14943) | BDBM50300305 | (4E)-4-[(3-chloro-4-fluoroanilino)-nitrosomethylidene]-1, 2, 5-oxadiazol-3-amine | HMS3653H15 | US10202388, Ref. B | 4-Amino-N'-(3-chloro-4-fluorophenyl)-N

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent indoleamine 2, 3-dioxygenase (IDO) inhibitor (IC50values are 19 and 67 nM in enzymatic activity and HeLa cell assays, respectively). Decreases kynurenine levels in plasma and reduces tumor growthin vivo. Cell membrane permeable.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1N=C(C2=NON=C2N)NO)Cl)F
• IUPAC Name: 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• InChIKey: HGXSLPIXNPASGZ-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
• Isomeric SMILES: C1=CC(=C(C=C1N=C(C2=NON=C2N)NO)Cl)F
• Molecular Weight: 271.64
• Reaxy-Rn: 31005508
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31005508&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Chlorobenzenes Imidolactams Aryl fluorides Aryl chlorides Heteroaromatic compounds Furazans Oxacyclic compounds Azacyclic compounds Amidines Primary amines Organofluorides Organochlorides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Imidolactam - Heteroaromatic compound - Azole - Furazan - Oxadiazole - Amidine - Oxacycle - Azacycle - Organoheterocyclic compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms 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

Associated Targets(Human)

IDO1 Tchem Indoleamine 2,3-dioxygenase 1 (24 Activities)

Discover Target: IDO1

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

Homo sapiens (32628 Activities)

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

Caco-2 (12174 Activities)

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

HepG2 (196354 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

MDA-MB-231 (73002 Activities)

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

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

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

Liver (3974 Activities)

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Tdo2 Tryptophan 2,3-dioxygenase (8 Activities)

Discover Target: Tdo2

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

B16 (5829 Activities)

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

LLTC cell line (101 Activities)

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

B16-F10 (4610 Activities)

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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

Ido1 Indoleamine 2,3-dioxygenase 1 (313 Activities)

Discover Target: Ido1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 27.16, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 27.16, Max Conc. mM: 100
• Refractive Index: 1.72
• Boil Point(°C): ~318.6 °C at 760 mmHg
• Melt Point(°C): 154.74°C
• Molecular Weight: 271.630 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 271.027 Da
• Monoisotopic Mass: 271.027 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 321.000
• 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