Details of the Drug

General Information of Drug (ID: DM7DL03)

Drug Name
1-Acetoxy-2-tert-butyldimethylsilyl-oxylycorine
Synonyms
CHEMBL564408; 1-Acetoxy-2-tert-butyldimethylsilyl-oxylycorine; 1-Acetoxy-2-TBS-lycorine; BDBM50293601; (1S,2S,3a1S,12bS)-2-(tert-butyldimethylsilyloxy)-2,3a1,4,5,7,12b-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-yl acetate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 443.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 5
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C24H33NO5Si
IUPAC Name
[(1S,17S,18S,19S)-17-[tert-butyl(dimethyl)silyl]oxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
Canonical SMILES
CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C24H33NO5Si/c1-14(26)29-23-20(30-31(5,6)24(2,3)4)9-15-7-8-25-12-16-10-18-19(28-13-27-18)11-17(16)21(23)22(15)25/h9-11,20-23H,7-8,12-13H2,1-6H3/t20-,21-,22+,23+/m0/s1
InChIKey
IQOBLYMQXROOIM-MYDTUXCISA-N
Cross-matching ID
PubChem CID
44191463
ChEBI ID
CHEMBL564408
TTD ID
D08TSE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Albendazole monooxygenase (CYP3A4) TTXV4FI CP3A4_HUMAN Inhibitor [1]
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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
Albendazole monooxygenase (CYP3A4) DTT CYP3A4 1.02E-14 -3.12 -2.25
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References

1 Selective cytochrome P450 3A4 inhibitory activity of Amaryllidaceae alkaloids. Bioorg Med Chem Lett. 2009 Jun 15;19(12):3233-7.