CLOMETACIN

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Search structure


Synonyms	C 1656 C-1656 Clometacin Mindolic acid R 3959 R-3959
Status
Molecule Category	Free-form
UNII	L9M34YK25C
EPA CompTox	DTXSID7048827


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	DGMZLCLHHVYDIS-UHFFFAOYSA-N
Smiles	COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1
InChI	InChI=1S/C19H16ClNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H16ClNO4
Molecular Weight	357.79
AlogP	3.93
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	68.53
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	25.0

Bioactivity

Mechanism of Action	Action	Reference
Cyclooxygenase inhibitor	INHIBITOR	PubMed PubMed PubMed PubMed


Protein: Cyclooxygenase Description: Prostaglandin G/H synthase 1 Organism : Homo sapiens P23219 ENSG00000095303











Protein: Cyclooxygenase Description: Prostaglandin G/H synthase 2 Organism : Homo sapiens P35354 ENSG00000073756

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Isomerase	-	200	-	-	-

Assay Description	Organism	Bioactivity	Reference
Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes	None	200.0 nM

Cross References

Resources	Reference
ChEBI	135512
ChEMBL	CHEMBL13376
DrugCentral	698
FDA SRS	L9M34YK25C
PubChem	33176
SureChEMBL	SCHEMBL25275
ZINC	ZINC000004212617

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).