Details of the Drug

General Information of Drug (ID: DMQE9PS)

Drug Name
LXH254
Synonyms
UEPXBTCUIIGYCY-UHFFFAOYSA-N; SCHEMBL16094629; BDBM88120; HY-112089; CS-0043317; US9694016, 1156; 1800398-38-2; N-(3-(2-(2-hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide
Indication
Disease Entry ICD 11 Status REF
Non-small-cell lung cancer 2C25.Y Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 502.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C25H25F3N4O4
IUPAC Name
N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=NC=C2)C(F)(F)F)C3=CC(=NC(=C3)OCCO)N4CCOCC4
InChI
InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34)
InChIKey
UEPXBTCUIIGYCY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
90456533
ChEBI ID
CHEMBL4583691
CAS Number
1800398-38-2
TTD ID
D0T4QA
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Raf messenger RNA (Raf mRNA) TTAN5W2 RAF1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Non-small-cell lung cancer
ICD Disease Classification 2C25.Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Raf messenger RNA (Raf mRNA) DTT RAF1 2.12E-04 0.49 2.78
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)