UCB9608 - Moligand™,≥98% , CAS No.1616413-96-7

CAS: 1616413-96-7 Cat. No.: U412144 Molecular Weight: 410.47

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-​Piperazinecarboxamid​e,4-​(6-​amino-​1-​methyl-​1H-​pyrazolo[3,​4-​d]​pyrimidin-​4-​yl)​-​N-​(4-​methoxy-​2-​methylphenyl)​-​3-​methyl-​,(3S)​- | (S)-4-(6-Amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

UCB9608 is a potent, selective PI4KIIIβ inhibitor, with an IC50 of 11 nM, selective over PI3KC2 α, β, and γ lipid kinases. UCB9608 improves metabolic stability and exhibits excellent pharmacokinetic profile, acts as a potent immunosuppressive agent.

Specifications

Synonyms

1-​Piperazinecarboxamid​e, 4-​(6-​amino-​1-​methyl-​1H-​pyrazolo[3, ​4-​d]​pyrimidin-​4-​yl)​-​N-​(4-​methoxy-​2-​methylphenyl)​-​3-​methyl-​, (3S)​- | (S)-4-(6-Amino-1-methyl-1H-pyrazolo[3, 4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

UCB9608 (compound 44) is a potent, selective and orally bioavailable inhibitor of PI4KIIIβ with IC50 of 11 nM. UCB9608 is a potent immunosuppressive agent that improves metabolic stability and exhibits excellent pharmacokinetic profile.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CN(CCN1C2=NC(=NC3=C2C=NN3C)N)C(=O)NC4=C(C=C(C=C4)OC)C
• IUPAC Name: (3S)-4-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
• InChIKey: WRONAJQPZWDYAR-ZDUSSCGKSA-N
• INCHI: 1S/C20H26N8O2/c1-12-9-14(30-4)5-6-16(12)23-20(29)27-7-8-28(13(2)11-27)18-15-10-22-26(3)17(15)24-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,23,29)(H2,21,24,25)/t13-/m0/s1
• Isomeric SMILES: C[C@H]1CN(CCN1C2=NC(=NC3=C2C=NN3C)N)C(=O)NC4=C(C=C(C=C4)OC)C
• Molecular Weight: 410.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: N-phenylureas Methoxyanilines Pyrazolo[3,4-d]pyrimidines Piperazine carboxamides Anisoles Dialkylarylamines Methoxybenzenes Phenoxy compounds Toluenes Alkyl aryl ethers Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Pyrazoles Ureas Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - N-phenylurea - Pyrazolo[3,4-d]pyrimidine - Piperazine-1-carboxamide - Methoxyaniline - Pyrazolopyrimidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - Toluene - Monocyclic benzene moiety - Imidolactam - Pyrimidine - Benzenoid - Pyrazole - Heteroaromatic compound - Azole - Urea - Azacycle - Ether - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an 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)

PI4KB Tchem Phosphatidylinositol 4-kinase beta (2 Activities)

Discover Target: PI4KB

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

PIK3C2A Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (139 Activities)

Discover Target: PIK3C2A

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

Associated Targets(non-human)

Salmonella typhimurium (15756 Activities)

Explore this target

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

Escherichia coli (133304 Activities)

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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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 82 mg/mL (199.77 mM); Water: Insoluble; Ethanol: Insoluble
• Sensitivity: air sensitive
• Molecular Weight: 410.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 410.218 Da
• Monoisotopic Mass: 410.218 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 609.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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