Details of the Drug

General Information of Drug (ID: DMUEG8O)

Drug Name
PMID7966163C6c
Synonyms GTPL3083; BDBM50038089
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): 4 Molecular Weight (mw) 706.8
Logarithm of the Partition Coefficient (xlogp) 6.9
Rotatable Bond Count (rotbonds) 24
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C37H54O13
IUPAC Name
(6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-dodecoxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Canonical SMILES
CCCCCCCCCCCCO[C@@H]1[C@H](C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)O
InChI
InChI=1S/C37H54O13/c1-5-6-7-8-9-10-11-12-13-17-22-47-30-29(39)35(49-31(32(40)41)36(46,33(42)43)37(30,50-35)34(44)45)21-20-24(2)28(48-26(4)38)25(3)23-27-18-15-14-16-19-27/h14-16,18-19,25,28-31,39,46H,2,5-13,17,20-23H2,1,3-4H3,(H,40,41)(H,42,43)(H,44,45)/t25-,28-,29-,30-,31?,35?,36?,37?/m1/s1
InChIKey
VGNCBRNRHXEODV-XXVHXNRLSA-N
Cross-matching ID
PubChem CID
44352782
TTD ID
D03CUH

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 Structure-activity relationships of C1 and C6 side chains of zaragozic acid A derivatives. J Med Chem. 1994 Nov 11;37(23):4031-51.