Details of the Drug

General Information of Drug (ID: DMX59A0)

Drug Name

GW-637185X

Synonyms

CHEMBL539663; GW-637185X; GW637185X; BDBM50297670

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

373.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C16H18F3N3O2S
IUPAC Name: N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
Canonical SMILES: CCC(C)NC1=NC(=CC(=N1)C(F)(F)F)C2=CC=C(C=C2)S(=O)(=O)C
InChI: InChI=1S/C16H18F3N3O2S/c1-4-10(2)20-15-21-13(9-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(3,23)24/h5-10H,4H2,1-3H3,(H,20,21,22)
InChIKey: BHAFHAMADYHYPJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

Molecular Expression Atlas (MEA)

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References

1	Identification of [4-[4-(methylsulfonyl)phenyl]-6-(trifluoromethyl)-2-pyrimidinyl] amines and ethers as potent and selective cyclooxygenase-2 inhib... Bioorg Med Chem Lett. 2009 Aug 1;19(15):4504-8.