Details of the Drug

General Information of Drug (ID: DMO5J8N)

Drug Name
PMID12238936C3f
Synonyms GTPL3111; BDBM50118906
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 549
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C27H33ClN2O8
IUPAC Name
3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoic acid
Canonical SMILES
CC(C)(CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)NCCC(=O)O)C3=C(C(=CC=C3)OC)OC)CO
InChI
InChI=1S/C27H33ClN2O8/c1-27(2,15-31)14-30-19-9-8-16(28)12-18(19)24(17-6-5-7-20(36-3)25(17)37-4)38-21(26(30)35)13-22(32)29-11-10-23(33)34/h5-9,12,21,24,31H,10-11,13-15H2,1-4H3,(H,29,32)(H,33,34)/t21-,24-/m1/s1
InChIKey
PILXQRRCKWZQCO-ZJSXRUAMSA-N
Cross-matching ID
PubChem CID
11071684
TTD ID
D0Q3DY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene synthetase (FDFT1) TTFQEO5 FDFT_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Squalene synthetase (FDFT1) DTT FDFT1 7.85E-01 -0.09 -0.38
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis of novel 4,1-benzoxazepine derivatives as squalene synthase inhibitors and their inhibition of cholesterol synthesis. J Med Chem. 2002 Sep 26;45(20):4571-80.