Details of the Drug

General Information of Drug (ID: DMBF1C0)

Drug Name
US9006244, E1
Synonyms CHEMBL3672843; SCHEMBL15273081; SEQLXXRHDQNPMX-UHFFFAOYSA-N; US9006244, E1; 1-isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 439.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C19H20F3N5O2S
IUPAC Name
7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
Canonical SMILES
CC(C)C1C2=NC3=C(N2CCN1C4=NC=CC(=N4)C(F)(F)F)C=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C19H20F3N5O2S/c1-11(2)16-17-24-13-5-4-12(30(3,28)29)10-14(13)26(17)8-9-27(16)18-23-7-6-15(25-18)19(20,21)22/h4-7,10-11,16H,8-9H2,1-3H3
InChIKey
SEQLXXRHDQNPMX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
89815984
ChEBI ID
CHEMBL3672843
TTD ID
D0K8GC
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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 Liver X receptor modulators. US9006244.