Details of the Drug

General Information of Drug (ID: DMX1IZ9)

Drug Name
PMID23981898C11d
Synonyms GTPL6946; BDBM50440419
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Clinical trial [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 560.6
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C27H36F4N2O4S
IUPAC Name
(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
Canonical SMILES
CC(C)(C)C1=CC=CC(=C1)CN[C@H]2C[S@](=O)C[C@H]([C@@H]2O)CC3=CC(=C(C(=C3)F)N)O[C@H](COC)C(F)(F)F
InChI
InChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1
InChIKey
FIUDDEQHPBHZBI-XPLIUGCLSA-N
Cross-matching ID
PubChem CID
51003469
ChEBI ID
CHEMBL2425612
TTD ID
D0H6AG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Beta-secretase (BACE) TT8JRS7 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cardiovascular disease
ICD Disease Classification BA00-BE2Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Beta-secretase (BACE) DTT NO-GeName 6.98E-04 1.03 2.84
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides. Bioorg Med Chem Lett. 2013 Oct 1;23(19):5300-6.