Details of the Drug

General Information of Drug (ID: DMG7UPR)

Drug Name
Gamma-secretase modulators
Synonyms Gamma-secretase modulators (Alzheimer's disease); Gamma-secretase modulators (Alzheimer's disease), F Hoffmann-La Roche
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 483.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H24F3N3O3
IUPAC Name
(4R,7E,9aS)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
Canonical SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\\CC[C@H]4COC[C@H](N4C3=O)C5=CC(=C(C(=C5)F)F)F)OC
InChI
InChI=1S/C26H24F3N3O3/c1-15-11-31(14-30-15)22-6-3-16(8-24(22)34-2)7-17-4-5-19-12-35-13-23(32(19)26(17)33)18-9-20(27)25(29)21(28)10-18/h3,6-11,14,19,23H,4-5,12-13H2,1-2H3/b17-7+/t19-,23-/m0/s1
InChIKey
VHNYOQKVZQVBLC-RTCGXNAVSA-N
Cross-matching ID
PubChem CID
24781184
CAS Number
937812-80-1
TTD ID
D0J5SD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Amyloid beta A4 protein (APP) TTE4KHA A4_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
Amyloid beta A4 protein (APP) DTT APP 1.60E-02 -0.07 -0.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel -secretase enzyme modulators directly target presenilin protein. J Biol Chem. 2011 Oct 28;286(43):37181-6
2 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. (Target id: 2402).