Details of the Drug

General Information of Drug (ID: DM51LTG)

Drug Name
BMS-708163
Synonyms Avagacestat
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 520.9
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C20H17ClF4N4O4S
IUPAC Name
(2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoropentanamide
Canonical SMILES
C1=CC(=CC=C1S(=O)(=O)N(CC2=C(C=C(C=C2)C3=NOC=N3)F)[C@H](CCC(F)(F)F)C(=O)N)Cl
InChI
InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
InChIKey
XEAOPVUAMONVLA-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
46883536
CAS Number
1146699-66-2
DrugBank ID
DB11893
TTD ID
D02JOH
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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: 6489).
2 Safety and tolerability of the gamma-secretase inhibitor avagacestat in a phase 2 study of mild to moderate Alzheimer disease. Arch Neurol. 2012 Nov;69(11):1430-40.