KDU691 - Moligand™, 10mM in DMSO , CAS No.1513879-19-0

CAS: 1513879-19-0 Cat. No.: K421794 Molecular Weight: 419.86

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

Imidazo[1,​2-​a]​pyrazine-​6-​carboxamide,N-​(4-​chlorophenyl)​-​N-​methyl-​3-​[4-​[(methylamino)​carbonyl]​phenyl]​-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

KDU691 KDU691 is a Plasmodium PI4K -specific inhibitor with IC50 values of 0.18 μM and 0.061 μM against hypnozoite forms and liver schizontsm, respectively.

Targets

PI4K

Specifications

Synonyms

Imidazo[1, ​2-​a]​pyrazine-​6-​carboxamide, N-​(4-​chlorophenyl)​-​N-​methyl-​3-​[4-​[(methylamino)​carbonyl]​phenyl]​-

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

KDU691 is a Plasmodium PI4K-specific inhibitor with IC50 values of 0.18 μM and 0.061 μM against hypnozoite forms and liver schizontsm, respectively.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CNC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=C(N=C3)C(=O)N(C)C4=CC=C(C=C4)Cl
• IUPAC Name: N-(4-chlorophenyl)-N-methyl-3-[4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
• InChIKey: TYMFFISSODJRDV-UHFFFAOYSA-N
• INCHI: 1S/C22H18ClN5O2/c1-24-21(29)15-5-3-14(4-6-15)19-11-26-20-12-25-18(13-28(19)20)22(30)27(2)17-9-7-16(23)8-10-17/h3-13H,1-2H3,(H,24,29)
• Isomeric SMILES: CNC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=C(N=C3)C(=O)N(C)C4=CC=C(C=C4)Cl
• Molecular Weight: 419.86
• Reaxy-Rn: 26877523
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26877523&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylimidazoles Benzamides Pyrazinecarboxamides Imidazopyrazines 2-heteroaryl carboxamides Benzoyl derivatives Chlorobenzenes Aryl chlorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - 5-phenylimidazole - 4-phenylimidazole - Benzamide - Benzoic acid or derivatives - Imidazopyrazine - Pyrazinecarboxamide - Pyrazine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-substituted imidazole - Pyrazine - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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

Associated Targets(Human)

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

Discover Target: PIK3CD

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

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

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

PI4KA Tchem PI4-kinase alpha subunit (184 Activities)

Discover Target: PI4KA

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

PI4KB Tchem PI4-kinase beta subunit (1593 Activities)

Discover Target: PI4KB

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

PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)

Discover Target: PIK3CB

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

PIK3C2B Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide (438 Activities)

Discover Target: PIK3C2B

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

Liver (3974 Activities)

Explore this target

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

Associated Targets(non-human)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Plasmodium yoelii (6656 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

Plasmodium cynomolgi (553 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 419.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 419.115 Da
• Monoisotopic Mass: 419.115 Da
• Topological Polar Surface Area: 79.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 619.000
• 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