Structure

InChI Key HYYBABOKPJLUIN-UHFFFAOYSA-N
Smile Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChI
InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15NO2
Molecular Weight 241.29
AlogP 3.75
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 49.33
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cyclooxygenase inhibitor PubMed PubMed
Primary Target
COX-1
COX-2

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hemorrhage 3 D006470 ClinicalTrials
Pain 2 D010146 ClinicalTrials
Diabetes Mellitus 1 D003920 ClinicalTrials

Related Entries

Scaffolds

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Gastrointestinal disorders
17.82
Injury, poisoning and procedural complications
14.85
Nervous system disorders
11.88
General disorders and administration site conditions
10.89
Immune system disorders
7.92
Skin and subcutaneous tissue disorders
7.92
Psychiatric disorders
6.93
Vascular disorders
4.95
Reproductive system and breast disorders
3.96
Cardiac disorders
2.97
Infections and infestations
2.97
Renal and urinary disorders
2.97

Cross References

Resources Reference
CAS NUMBER 61-68-7
ChEBI 6717
ChEMBL CHEMBL686
DrugBank DB00784
DrugCentral 1663
EPA CompTox DTXSID5023243
FDA SRS 367589PJ2C
Human Metabolome Database HMDB0014922
Guide to Pharmacology 2593
KEGG C02168
PDB ID8
PharmGKB PA450347
PubChem 4044
SureChEMBL SCHEMBL3544
ZINC ZINC000000020241