Details of the Drug

General Information of Drug (ID: DM94KWA)

Drug Name
WAY-169916
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): 0 Molecular Weight (mw) 334.29
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H13F3N2O2
IUPAC Name
4-[1-prop-2-enyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
Canonical SMILES
C=CCN1C2=C(C=CC=C2C(F)(F)F)C(=N1)C3=C(C=C(C=C3)O)O
InChI
InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2
InChIKey
ZDUDMCQPFKPISO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135461982
CAS Number
669764-18-5
TTD ID
D0Y9BO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [1]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aryl hydrocarbon receptor (AHR) OTFE4EYE AHR_HUMAN Protein Interaction/Cellular Processes [2]
Cytochrome P450 1A1 (CYP1A1) OTE4EFH8 CP1A1_HUMAN Gene/Protein Processing [3]
Estrogen receptor (ESR1) OTKLU61J ESR1_HUMAN Protein Interaction/Cellular Processes [3]
Estrogen receptor beta (ESR2) OTXNR2WQ ESR2_HUMAN Protein Interaction/Cellular Processes [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and activity of substituted 4-(indazol-3-yl)phenols as pathway-selective estrogen receptor ligands useful in the treatment of rheumatoid ... J Med Chem. 2004 Dec 16;47(26):6435-8.
2 Evidence for ligand-mediated selective modulation of aryl hydrocarbon receptor activity. Mol Pharmacol. 2010 Feb;77(2):247-54. doi: 10.1124/mol.109.061788. Epub 2009 Nov 10.
3 Development of a selective modulator of aryl hydrocarbon (Ah) receptor activity that exhibits anti-inflammatory properties. Chem Res Toxicol. 2010 May 17;23(5):955-66.