Details of the Drug

General Information of Drug (ID: DMBLXOG)

Drug Name
2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)-1-(1-(4-FLUOROPHENYL)-1H-INDAZOL-5-YL)ETHANOL (DIASTEREOMERIC MIX)
Synonyms
SCHEMBL4280142; CHEMBL1095541; BDBM50316555; 2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)-1-(1-(4-FLUOROPHENYL)-1H-INDAZOL-5-YL)ETHANOL (DIASTEREOMERIC MIX); 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-1H-indazol-5-yl]ethan-1-ol
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) 404.3
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H13F5N2O
IUPAC Name
2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
Canonical SMILES
C1=CC(=CC=C1C(C2=CC3=C(C=C2)N(N=C3)C4=CC=C(C=C4)F)(C(F)(F)F)O)F
InChI
InChI=1S/C21H13F5N2O/c22-16-4-1-14(2-5-16)20(29,21(24,25)26)15-3-10-19-13(11-15)12-27-28(19)18-8-6-17(23)7-9-18/h1-12,29H
InChIKey
KMBFENZTPAWDBF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46888391
TTD ID
D0N8UD

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]
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 5-Functionalized indazoles as glucocorticoid receptor agonists. Bioorg Med Chem Lett. 2010 May 15;20(10):3017-20.