Details of the Drug

General Information of Drug (ID: DMCAR7B)

Drug Name
O-Sialic Acid
Synonyms
alpha-Neu5Ac; N-acetyl-alpha-neuraminic acid; O-sialic acid; CHEBI:49026; N-Acetyl-a-neuraminic acid; UNII-04A90EXP8V; sialic acid; 04A90EXP8V; N-acetyl-alpha-neuraminate; NANA; 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid; 131-48-6; SIA; (2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid; polysialic acid; Alpha-Sialoside; 4lkh; 2qwb; N-Acetyl-a-neuraminate; N-Acetyl-a-D-neuraminate; Epitope ID:136794; SCHEMBL79085; N-Acetyl-a-D-neuraminic acid
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): 2 Molecular Weight (mw) 309.27
Logarithm of the Partition Coefficient (xlogp) -3.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C11H19NO9
IUPAC Name
(2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Canonical SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
InChI
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKey
SQVRNKJHWKZAKO-YRMXFSIDSA-N
Cross-matching ID
PubChem CID
444885
ChEBI ID
CHEBI:49026
CAS Number
21646-00-4
DrugBank ID
DB03721
TTD ID
D08WQM

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]
Influenza Neuraminidase (Influ NA) TT50QJ3 NRAM_I33A0 Inhibitor [1]
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Inhibitor [1]
P-selectin (SELP) TTE5VG0 LYAM3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.