KDU731 - ≥98% , CAS No.1610610-48-4

CAS: 1610610-48-4 Cat. No.: K649480 Molecular Weight: 396.40 PubChem CID: 76281701

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

KDU731, an orally active C. parvum PI4K inhibitor with an IC 50 value of 25 nM, blocks Cryptosporidium infection in vitro and in vivo. KDU731 is a promising agent candidate for the treatment of diarrhea caused by Cryptosporidium and meets a broad range of safety .

In Vivo

KDU731 (orally administration; 7 or 10mg/kg; 16 days) has potent activity against Cryptosporidium in immunocompromised IFN-γ KO mice and dramatically reduces oocyst shedding. KDU731 (orally administration; 5 mg/kg; every 12 hours for 7 days) is tolerated in all calves, and treated calves shed significantly fewer oocysts than vehicle treated calves in their stool. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: 6-8 week old C57BL/6 IFN-γ-knockout mice with 10,000 oocysts Dosage: 7 or 10 mg/kg Administration: Orally administration; 7 or 10 mg/kg; 16 days Result: Resulted in significant reduction of oocyst shedding. Animal Model: Neonatal calves with 5 x 10 7 oocysts Dosage: 5 mg/kg Administration: Orally administration; 5 mg/kg; every 12 hours for 7 days Result: Resulted in significant reduction of oocyst shedding in treated calves in their stool.

Form:Solid

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

KDU731, an orally active C. parvum PI4K inhibitor with an IC 50 value of 25 nM, blocks Cryptosporidium infection in vitro and in vivo. KDU731 is a promising agent candidate for the treatment of diarrhea caused by Cryptosporidium and meets a broad

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C1=NC=C(C=C1)C#N)C(=O)C2=CC3=C(C=NN3C=C2)C4=CC=C(C=C4)C(=O)N
• IUPAC Name: 3-(4-carbamoylphenyl)-N-(5-cyanopyridin-2-yl)-N-methylpyrazolo[1,5-a]pyridine-5-carboxamide
• InChIKey: YTIYJNWWLQSAAU-UHFFFAOYSA-N
• INCHI: 1S/C22H16N6O2/c1-27(20-7-2-14(11-23)12-25-20)22(30)17-8-9-28-19(10-17)18(13-26-28)15-3-5-16(6-4-15)21(24)29/h2-10,12-13H,1H3,(H2,24,29)
• Isomeric SMILES: CN(C1=NC=C(C=C1)C#N)C(=O)C2=CC3=C(C=NN3C=C2)C4=CC=C(C=C4)C(=O)N
• PubChem CID: 76281701
• MeSH Entry Terms: KDU731
• Molecular Weight: 396.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyridinecarboxamides Pyrazolopyridines Benzamides Benzoyl derivatives 3-pyridinecarbonitriles Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Primary carboxylic acid amides Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Benzamide - Benzoic acid or derivatives - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - Pyrazolopyridine - Benzoyl - 3-pyridinecarbonitrile - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Cyanide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 83.33 mg/mL (210.22 mM; Need ultrasonic)
• Molecular Weight: 396.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 396.133 Da
• Monoisotopic Mass: 396.133 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 697.000
• 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