Details of the Drug

General Information of Drug (ID: DMNEVKA)

Drug Name
E2012
Synonyms
870843-42-8; E 2012; (E)-1-[(1S)-1-(4-FLUOROPHENYL)ETHYL]-3-[3-METHOXY-4-(4-METHYL-1H-IMIDAZOL-1-YL)BENZYLIDENE]PIPERIDIN-2-ONE; E-2012; UNII-3LSD4Y5F0F; 3LSD4Y5F0F; CHEMBL1224151; J-501810; (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one; (e)-1-((1s)-1-(4-fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1h-imidazol-1-yl)benzylidene)piperidin-2-one; PUOAETJYKQITMO-LANLRWRYSA-N
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 419.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H26FN3O2
IUPAC Name
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
Canonical SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\\CCCN(C3=O)[C@@H](C)C4=CC=C(C=C4)F)OC
InChI
InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
InChIKey
PUOAETJYKQITMO-LANLRWRYSA-N
Cross-matching ID
PubChem CID
11560787
CAS Number
870843-42-8
UNII
3LSD4Y5F0F
DrugBank ID
DB05171
TTD ID
D0F0JJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-secretase (GS) TT9W8GU APH1A_HUMAN ; APH1B_HUMAN ; PEN2_HUMAN ; NICA_HUMAN ; PSN1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alzheimer disease
ICD Disease Classification 8A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Gamma-secretase (GS) DTT APH1A; APH1B; NCSTN; PSENEN; PSEN1 1.47E-02 -0.09 -0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7358).
2 Chemical Biology, Molecular Mechanism and Clinical Perspective of -Secretase Modulators in Alzheimer's Disease.Curr Neuropharmacol.2011 Dec;9(4):598-622.