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UCB9608 - ≥98%, high purity , CAS No.1616413-96-7
Basic Description
Synonyms
1-Piperazinecarboxamide,4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methyl-,(3S)-
Specifications & Purity
≥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 Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Information
UCB9608 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.
Targets
PI4KIIIβ (Cell-free assay) 11 nM
Taxonomic Classification
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(3S)-4-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
INCHI
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
InChIKey
WRONAJQPZWDYAR-ZDUSSCGKSA-N
Smiles
CC1CN(CCN1C2=NC(=NC3=C2C=NN3C)N)C(=O)NC4=C(C=C(C=C4)OC)C
Isomeric SMILES
C[C@H]1CN(CCN1C2=NC(=NC3=C2C=NN3C)N)C(=O)NC4=C(C=C(C=C4)OC)C
PubChem CID
76282073
Molecular Weight
410.47
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solubility (25°C) In vitro DMSO: 82 mg/mL (199.77 mM); Water: Insoluble; Ethanol: Insoluble;
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
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