Details of the Drug

General Information of Drug (ID: DMJL1MB)

Drug Name
67S
Synonyms CHEMBL3814206; {2-[(2r)-4-[4-(Hydroxymethyl)-3-(Methylsulfonyl)phenyl]-2-(Propan-2-Yl)piperazin-1-Yl]-4-(Trifluoromethyl)pyrimidin-5-Yl}methanol; SCHEMBL17519333; BDBM50177015; 67S
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-[(3R)-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-/m0/s1
InChIKey
FPVIRRAMNBCEDK-KRWDZBQOSA-N
Cross-matching ID
PubChem CID
91827457
ChEBI ID
CHEMBL3814206
TTD ID
D0W1XE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.