Details of the Drug

General Information of Drug (ID: DMIKMA9)

Drug Name

CG-100649

Synonyms

Polmacoxib; 301692-76-2; UNII-IJ34D6YPAO; CG100649; IJ34D6YPAO; 4-(3-(3-fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)benzenesulfonamide; 4-[3-(3-Fluorophenyl)-5,5-Dimethyl-4-Oxidanylidene-Furan-2-Yl]benzenesulfonamide; 4-(3-(3-Fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)-benzenesulfonamide; Polmacoxib [USAN:INN]; CG-100649; Acelex (S. Korea); CG 100649; Polmacoxib (USAN/INN); SCHEMBL3233093; CHEMBL166863; GTPL8316; EX-A601; IJWPAFMIFNSIGD-UHFFFAOYSA-N; ZINC589683; BCP15550; AKOS025149767; SB17177; DB12399

Indication

Disease Entry	ICD 11	Status	REF
Arthritis	FA20	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

361.4

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H16FNO4S
IUPAC Name: 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
Canonical SMILES: CC1(C(=O)C(=C(O1)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC(=CC=C3)F)C
InChI: InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
InChIKey: IJWPAFMIFNSIGD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9841854
CAS Number: 301692-76-2
DrugBank ID: DB12399
TTD ID: D0W2CX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[2]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[2]
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Arthritis

ICD Disease Classification

FA20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8316).
2	Understanding the Dual Inhibition of COX-2 and Carbonic Anhydrase-II by Celecoxib and CG100649 Using Density Functional Theory Calculations and other Molecular Modelling Approaches. Protein Pept Lett. 2015;22(10):903-12.
3	Pharmacokinetic, pharmacodynamic, and safety/tolerability profiles of CG100649, a novel COX-2 inhibitor: results of a phase i, randomized, multiple-dose study in healthy Korean men and women. Clin Ther. 2015 Jan 1;37(1):197-210.