Details of the Drug

General Information of Drug (ID: DMCYM8P)

Drug Name
US9073931, E3
Synonyms
SCHEMBL15273343; CHEMBL3673670; VWVWWPZPLJBDBN-UHFFFAOYSA-N; BDBM168074; US9073931, E3; ethyl 2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2 (1H)-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate; ethyl 2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 511.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C22H24F3N5O4S
IUPAC Name
ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
Canonical SMILES
CCOC(=O)C1=CN=C(N=C1C(F)(F)F)N2CCN3C4=C(C=CC(=C4)S(=O)(=O)C)N=C3C2C(C)C
InChI
InChI=1S/C22H24F3N5O4S/c1-5-34-20(31)14-11-26-21(28-18(14)22(23,24)25)30-9-8-29-16-10-13(35(4,32)33)6-7-15(16)27-19(29)17(30)12(2)3/h6-7,10-12,17H,5,8-9H2,1-4H3
InChIKey
VWVWWPZPLJBDBN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71735988
ChEBI ID
CHEMBL3673670
TTD ID
D0Y7ZA
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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. US9073931.