e-Drug3D

1770

M ASPIRIN


INN
ASPIRIN

(is an active metabolite)

cas 69-72-7
CLASS

NERVOUS SYSTEM
ANTI-INFLAMMATORY AGENTS
NSAID
ANTICOAGULANTS
CYCLOOXYGENASE INHIBITORS
FIBRINOLYTIC AGENTS
PLATELET AGGREGATION INHIBITORS
SALICYLATES

ROUTE (list)

-

NATURAL MOLECULE (link)

ATC code

A01AD05
B01AC06
N02BA01
M01BA03
N02BA51
B01AC56
N02BA71
C10BX08
C10BX12
C10BX06
C07FX04
N02AJ07
N02AJ02
C07FX03
N02AJ18
C10BX02
B01AF51
C10BX05
C10BX01
C10BX04
C07FX02

PK parameters

PPB 90 PERCENT
t1/2 6 HOUR

Target

TARGET PROSTAGLANDIN G/H SYNTHASE 1
PROSTAGLANDIN G/H SYNTHASE 2

PDB
2FN1 (CRYSTAL STRUCTURES OF YERSINIA ENTEROCOLITICA SALICYLATE SYNTHASE (IRP9) IN COMPLEX WITH THE REACTION PRODUCTS SALICYLATE AND PYRUVATE)

Ligand code = SAL (link to the list of PDB complexes)

Download experimental 3D coordinates of SAL with added hydrogens

DrugCentral

Prostaglandin G,H synthase 2 UNIPROT P35354 PTGS2

Prostaglandin G,H synthase 1 UNIPROT P23219 PTGS1

Download SDF file Benzoic acid, 2-hydroxy-

Formula:
C7H6O3

Calculated chemical properties:

MW 137.11
NB_atoms 10
XLogP -0.24
PSA 53.319
NB_HD 1
NB_HA 3
fsp3 0.00
Lipinski(0=no;1=yes) 1

FDA
-

Other links:

PubChem
ChemicalProbes

U.S. repository of Clinical Trials

VigiAccess
SIDER side effects

ChemSynthesis
Patent@SureChEMBL