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UCB7362

CAT: 0127-BUP02220-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02220-01Size:1 mg
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CAS Number
2610631-17-7
Synonyms
GLXC-26743
Purity
=95%
Smiles
C[C@]1(CC(=O)N(C(N)=N1)[C@H]2C[C@@H](C)OCC2)C3=C(Cl)C(NC(=O)C4=CC(C#N)=CC=C4)=CC=C3

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
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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

Alternative Products

CatalogName
T69567-01UCB7362
T69567L-01UCB7362 hydrochloride
HY-156063(2R,4R) -UCB7362
HY-156063A-01(2R,4R) -UCB7362 (hydrochloride)
MBS5812114UCB7362 hydrochloride (2610631-17-7 Free base)

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