Details of the Drug

General Information of Drug (ID: DM4ERYF)

• Drug Name: 3-demethoxy-3-L-fucopyranosylaminothiocolchicine
• Synonyms: CHEMBL214151

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 546.6
  Logarithm of the Partition Coefficient (xlogp); 0.1
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C27H34N2O8S
  IUPAC Name: N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
  Canonical SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)NC2=C(C(=C3C(=C2)CC[C@@H](C4=CC(=O)C(=CC=C43)SC)NC(=O)C)OC)OC)O)O)O
  InChI: InChI=1S/C27H34N2O8S/c1-12-22(32)23(33)24(34)27(37-12)29-18-10-14-6-8-17(28-13(2)30)16-11-19(31)20(38-5)9-7-15(16)21(14)26(36-4)25(18)35-3/h7,9-12,17,22-24,27,29,32-34H,6,8H2,1-5H3,(H,28,30)/t12-,17-,22+,23+,24-,27+/m0/s1
  InChIKey: ZYVFSIDQHJSZKV-MPHDHXMWSA-N
• Cross-matching ID:
  PubChem CID: 16082784
  TTD ID: D08YLW

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.