Details of the Drug

General Information of Drug (ID: DME8VPC)

Drug Name
3-demethoxy-3-D-lyxopyranosylaminothiocolchicine
Synonyms CHEMBL215655
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): 1 Molecular Weight (mw) 532.6
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C26H32N2O8S
IUPAC Name
N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Canonical SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)NC4[C@H]([C@H]([C@@H](CO4)O)O)O
InChI
InChI=1S/C26H32N2O8S/c1-12(29)27-16-7-5-13-9-17(28-26-23(33)22(32)19(31)11-36-26)24(34-2)25(35-3)21(13)14-6-8-20(37-4)18(30)10-15(14)16/h6,8-10,16,19,22-23,26,28,31-33H,5,7,11H2,1-4H3,(H,27,29)/t16-,19+,22-,23-,26?/m0/s1
InChIKey
MCKYAFJMJJFRCX-NFKHFCJPSA-N
Cross-matching ID
PubChem CID
16043019
TTD ID
D04RVA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor alpha-1 (GABRA1) TT1MPAY GBRA1_HUMAN Inhibitor [1]
GABA(A) receptor beta-2 (GABRB2) TTZA1NY GBRB2_HUMAN Inhibitor [1]
GABA(A) receptor gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
Glycine receptor (GlyR) TTZ8EM9 GLRA1_HUMAN ; GLRA2_HUMAN ; GLRA3_HUMAN ; GLRA4_HUMAN ; GLRB_HUMAN Inhibitor [1]
Strychnine-binding glycine receptor (GLRA1) TTF45NW GLRA1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 3-demethoxy-3-glycosylaminothiocolchicines: Synthesis of a new class of putative muscle relaxant compounds. J Med Chem. 2006 Sep 7;49(18):5571-7.