General Information of Drug (ID: DMEL28G)

Drug Name
BDBM50177019
Synonyms CHEMBL3813863; SCHEMBL17519302; BDBM50177019
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 488.5
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C21H27F3N4O4S
IUPAC Name
[4-[(3S)-4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
Canonical SMILES
CC(C)[C@H]1CN(CCN1C2=NC=C(C(=N2)C(F)(F)F)CO)C3=CC(=C(C=C3)CO)S(=O)(=O)C
InChI
InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m1/s1
InChIKey
FPVIRRAMNBCEDK-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
118883505
TTD ID
D04XII

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxysterols receptor LXR-alpha (NR1H3) TTECBXN NR1H3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Piperazine derivatives as liver X receptor modulators. US10144715.