Details of the Drug

General Information of Drug (ID: DM8ODI7)

Drug Name
WAY-214950
Synonyms WAY-214950; SCHEMBL1407572; JMC517161 Compound 13; CHEMBL457977; BDBM26067
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 388.3
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H13F5N2
IUPAC Name
3-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole
Canonical SMILES
C1=CC=C(C(=C1)CN2C(=C3C=CC=C(C3=N2)C(F)(F)F)C4=CC=C(C=C4)F)F
InChI
InChI=1S/C21H13F5N2/c22-15-10-8-13(9-11-15)20-16-5-3-6-17(21(24,25)26)19(16)27-28(20)12-14-4-1-2-7-18(14)23/h1-11H,12H2
InChIKey
NHSFDMDEDPAKNH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25113722
CAS Number
875787-08-9
TTD ID
D0V4RZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glucocorticoid receptor messenger RNA (GCR mRNA) TTOZRK6 GCR_HUMAN Inhibitor [1]
Oxysterols receptor LXR-alpha (NR1H3) TTECBXN NR1H3_HUMAN Inhibitor [1]
Oxysterols receptor LXR-beta (NR1H2) TTXA6PH NR1H2_HUMAN Inhibitor [1]
Pregnane X receptor (NR1I2) TT7LCTF NR1I2_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glucocorticoid receptor messenger RNA (GCR mRNA) DTT NR3C1 3.19E-02 0.54 1.67
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Indazole-based liver X receptor (LXR) modulators with maintained atherosclerotic lesion reduction activity but diminished stimulation of hepatic tr... J Med Chem. 2008 Nov 27;51(22):7161-8.