Details of the Drug

General Information of Drug (ID: DMS1OYA)

Drug Name
4-(1-butyl-7-chloro-1H-indazol-3-yl)phenol
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) 300.8
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H17ClN2O
IUPAC Name
4-(1-butyl-7-chloroindazol-3-yl)phenol
Canonical SMILES
CCCCN1C2=C(C=CC=C2Cl)C(=N1)C3=CC=C(C=C3)O
InChI
InChI=1S/C17H17ClN2O/c1-2-3-11-20-17-14(5-4-6-15(17)18)16(19-20)12-7-9-13(21)10-8-12/h4-10,21H,2-3,11H2,1H3
InChIKey
NPAAZPFDWTWFDL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135458016
CAS Number
680613-52-9
TTD ID
D0Q4VG

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]
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.