Details of the Drug

General Information of Drug (ID: DM0A1YI)

• Drug Name: 1na
• Synonyms: 3946-01-8; Methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside; N-((2R,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3-yl)acetamide; Alpha-Methyl-N-Acetyl-D-Glucosamine; Beta-Methyl-N-Acetyl-D-Glucosamine; Methyl 2-acetamido-2-deoxy-b-D-glucopyranoside; AC1L9IIR; SCHEMBL1673962; ZEVOCXOZYFLVKN-JGKVKWKGSA-N; MolPort-000-189-911; ZINC5234411; methyl n-acetyl-beta-d-glucosaminide; AKOS002687842; N-ACETYL-O-METHYL-D-GLUCOSAMINE; DB04426; N-acetyl-1-O-methyl-beta-d-glucosamine

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); 235.23
  Logarithm of the Partition Coefficient (xlogp); -2.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C9H17NO6
  IUPAC Name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
  Canonical SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O
  InChI: InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1
  InChIKey: ZEVOCXOZYFLVKN-JGKVKWKGSA-N
• Cross-matching ID:
  PubChem CID: 445750
  DrugBank ID: DB04426
  TTD ID: D0U7DO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
E-selectin (SELE)	TTAU4D6	LYAM2_HUMAN	Inhibitor	[1]
P-selectin (SELP)	TTE5VG0	LYAM3_HUMAN	Inhibitor	[1]

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
E-selectin (SELE)	DTT	SELE	6.43E-04	0.02	0.12

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.