Details of the Drug

General Information of Drug (ID: DMID7TC)

• Drug Name: 3-demethoxy-3D-glucopyranosylaminothiocolchicine
• Synonyms: CHEMBL438794

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 562.6
  Logarithm of the Partition Coefficient (xlogp); -0.4
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C27H34N2O9S
  IUPAC Name: N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]([C@H](O4)CO)O)O)O
  InChI: InChI=1S/C27H34N2O9S/c1-12(31)28-16-7-5-13-9-17(29-27-24(35)23(34)22(33)19(11-30)38-27)25(36-2)26(37-3)21(13)14-6-8-20(39-4)18(32)10-15(14)16/h6,8-10,16,19,22-24,27,29-30,33-35H,5,7,11H2,1-4H3,(H,28,31)/t16-,19+,22+,23-,24+,27?/m0/s1
  InChIKey: FPOIHQLRIKBTGP-DCWZWRKFSA-N
• Cross-matching ID:
  PubChem CID: 16043015
  TTD ID: D09MHS

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]

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.