Details of the Drug

General Information of Drug (ID: DMDV1SN)

Drug Name
Phenyl(2-(trifluoromethyl)quinolin-4-yl)methanol
Synonyms CHEMBL408869; SCHEMBL7226777
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) 303.28
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H12F3NO
IUPAC Name
phenyl-[2-(trifluoromethyl)quinolin-4-yl]methanol
Canonical SMILES
C1=CC=C(C=C1)C(C2=CC(=NC3=CC=CC=C32)C(F)(F)F)O
InChI
InChI=1S/C17H12F3NO/c18-17(19,20)15-10-13(12-8-4-5-9-14(12)21-15)16(22)11-6-2-1-3-7-11/h1-10,16,22H
InChIKey
CCEVSDBDTAPCRQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
18511481
ChEBI ID
CHEMBL408869
TTD ID
D04AGC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Inhibitor [1]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Antagonists of the human adenosine A2A receptor. Part 1: Discovery and synthesis of thieno[3,2-d]pyrimidine-4-methanone derivatives. Bioorg Med Chem Lett. 2008 May 1;18(9):2916-9.