Details of the Drug

General Information of Drug (ID: DMAEHFT)

Drug Name
O-Acetylserine
Synonyms
O-acetyl-L-serine; O-acetylserine; 5147-00-2; (S)-3-Acetoxy-2-aminopropanoic acid; O3-acetyl-L-serine; O-AC-L-Ser-OH; L-Serine, acetate (ester); acetylserine; Serine, O-acetyl-; Poly-O-acetylserine; (2S)-3-acetoxy-2-ammoniopropanoate; (2S)-3-acetoxy-2-azaniumylpropanoate; Poly-O-acetyl-L-serine; o-acetyl-serine; O-acetyl-l-ser; OAS; NSC 226230; L-Serine, O-acetyl-; bmse000983; AC1L40XB; SCHEMBL598363; AC1Q60A2; CHEBI:17981; CTK1H1469; VZXPDPZARILFQX-BYPYZUCNSA-N; MolPort-001-762-455; ZINC895446; 7170AB; ANW-60944; FCH833665
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) 147.13
Topological Polar Surface Area (xlogp) -3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C5H9NO4
IUPAC Name
(2S)-3-acetyloxy-2-aminopropanoic acid
Canonical SMILES
CC(=O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
InChIKey
VZXPDPZARILFQX-BYPYZUCNSA-N
Cross-matching ID
PubChem CID
99478
ChEBI ID
CHEBI:17981
CAS Number
5147-00-2
DrugBank ID
DB01837
TTD ID
D0IB5L

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_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
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 The C50T polymorphism of the cyclooxygenase-1 gene and the risk of thrombotic events during low-dose therapy with acetyl salicylic acid. Thromb Haemost. 2008 Jul;100(1):70-5.
3 Comparative inhibitory activity of rofecoxib, meloxicam, diclofenac, ibuprofen, and naproxen on COX-2 versus COX-1 in healthy volunteers. J Clin Pharmacol. 2000 Oct;40(10):1109-20.
4 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5 Cox-2 inhibitory effects of naturally occurring and modified fatty acids. J Nat Prod. 2001 Jun;64(6):745-9.
6 Comparison of cyclooxygenase inhibitory activity and ocular anti-inflammatory effects of ketorolac tromethamine and bromfenac sodium. Curr Med Res Opin. 2006 Jun;22(6):1133-40.
7 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
8 Ouellet M, Percival MD: Effect of inhibitor time-dependency on selectivity towards cyclooxygenase isoforms. Biochem J. 1995 Feb 15;306 ( Pt 1):247-51.
9 Differential binding mode of diverse cyclooxygenase inhibitors. J Mol Graph Model. 2002 Mar;20(5):359-71.
10 Differential metabolism of dihomo-gamma-linolenic acid and arachidonic acid by cyclo-oxygenase-1 and cyclo-oxygenase-2: implications for cellular synthesis of prostaglandin E1 and prostaglandin E2. Biochem J. 2002 Jul 15;365(Pt 2):489-96.