Details of the Drug

General Information of Drug (ID: DMLBD5I)

Drug Name

LXE408

Synonyms

SCHEMBL16822697; HY-131350; CS-0133456; FC1=C(C=C(C=C1)NC(=O)C1=C(N=C(O1)C)C)C1=NN2C(N=CC(=C2)C2=NC=CC=C2C)=N1; 1799330-15-6; N-(4-Fluoro-3-(6-(3-methylpyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl)-2,4-dimethyloxazole-5-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Visceral leishmaniasis	1F54.0	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

443.4

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C23H18FN7O2
IUPAC Name: N-[4-fluoro-3-[6-(3-methylpyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
Canonical SMILES: CC1=C(N=CC=C1)C2=CN3C(=NC(=N3)C4=C(C=CC(=C4)NC(=O)C5=C(N=C(O5)C)C)F)N=C2
InChI: InChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32)
InChIKey: GNVVPYCWVLCWKV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 118162630
TTD ID: DA6C8N

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leishmania major Proteasome (Leishm Proteasome)	TTSVQWU	Q4QH56_LEIMA ; Q4Q1Q9_LEIMA	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of Novartis.
2	Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases. J Med Chem. 2020 Oct 8;63(19):10773-10781.