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(2R,4R) -UCB7362

CAT: 0804-HY-156063Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-156063Size:1 Each
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Description
(2R,4R) -UCB7362 is the (2R,4R) isomer of UCB7362. UCB7362 is an inhibitor of plasma proteinase X (PMX) with antimalarial activity[1].
CAS Number
2610631-17-7
UNSPSC
12352005
Target
Parasite
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
C[C@@]1(C2=C(C(NC(C3=CC(C#N)=CC=C3)=O)=CC=C2)Cl)CC(N([C@H]4C[C@H](OCC4)C)C(N)=N1)=O
Molecular Formula
C25H26ClN5O3
Molecular Weight
479.96
References & Citations
[1]Lowe MA, et al. Discovery and Characterization of Potent, Efficacious, Orally Available Antimalarial Plasmepsin X Inhibitors and Preclinical Safety Assessment of UCB7362. J Med Chem. 2022 Oct 10.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ucb7362

UCB7362 is an orally active plasmepsin X (PMX) inhibitor currently investigated for the treatment of malaria. Plasmepsins are aspartyl proteases produced by the malaria parasite Plasmodium falciparum, and PMX is considered to be essential for parasite egress and invasion. UCB7362 is estimated to achieve a significant reduction in asexual blood-stage parasites. It has shown high potency in biochemical (IC50 = 7 nM), in vitro (P. falciparum 3D7 lactate dehydrogenase growth inhibition assay IC50 = 10 nM), and in vivo (50 mg/kg dose in mice) studies.

CAS Number2610631-17-7
PubChem CID162666251
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-cyanobenzamide
Molecular FormulaC25H26ClN5O3
Molecular Weight480.0
XLogP2.5
Topological Polar Surface Area121
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity872
SMILES
C[C@@H]1C[C@@H](CCO1)N2C(=O)C[C@@](N=C2N)(C)C3=C(C(=CC=C3)NC(=O)C4=CC=CC(=C4)C#N)Cl
InChI
InChI=1S/C25H26ClN5O3/c1-15-11-18(9-10-34-15)31-21(32)13-25(2,30-24(31)28)19-7-4-8-20(22(19)26)29-23(33)17-6-3-5-16(12-17)14-27/h3-8,12,15,18H,9-11,13H2,1-2H3,(H2,28,30)(H,29,33)/t15-,18-,25+/m1/s1
InChIKey
AWSRDDSRQUJMAJ-JTJQLJSMSA-N
Chemical Structure
2D Structure
2D structure of Ucb7362
CAS: 2610631-17-7
CID: 162666251
Formula: C25H26ClN5O3
MW: 480.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.0
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass479.1724174
Monoisotopic Mass479.1724174
Topological Polar Surface Area121 Ų
Heavy Atom Count34
Formal Charge0
Complexity872
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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