Details of the Drug

General Information of Drug (ID: DMQM3P4)

Drug Name

BW755C

Synonyms

BW755C; 66000-40-6; BW-755C; UNII-6V6JF56BXO; 6V6JF56BXO; CHEMBL274642; 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine; 1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amine; 1-(3-trifluoromethylphenyl)-4,5-dihydro-1H-pyrazol-3-amine; 1-(3-Trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazol-3-ylamine; 4,5-DIHYDRO-1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-PYRAZOL-3-AMINE; 1-(3-(trifluoromethyl)phenyl)-4,5-dihydro-1H-pyrazol-3-amine; BW 755C; EINECS 266-051-8; AC1L2IRR; SCHEMBL2573191; CTK5C3353; DTXSID30216213

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

229.2

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C10H10F3N3
IUPAC Name: 2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-amine
Canonical SMILES: C1CN(N=C1N)C2=CC=CC(=C2)C(F)(F)F
InChI: InChI=1S/C10H10F3N3/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16/h1-3,6H,4-5H2,(H2,14,15)
InChIKey: CPXGGWXJNQSFEP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 47795
CAS Number: 66000-40-6
TTD ID: D0DP8P

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Polyunsaturated fatty acid 5-lipoxygenase (ALOX5)	OT7FOIK2	LOX5_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Inflammation

ICD Disease Classification

1A00-CA43.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	BW755C, a dual lipoxygenase/cyclooxygenase inhibitor, reduces mural platelet and neutrophil deposition and vasoconstriction after angioplasty injury in pigs. J Pharmacol Exp Ther. 1996 Apr;277(1):17-21.
2	Anti-inflammatory activity of Acanthus ilicifolius. J Ethnopharmacol. 2008 Oct 30;120(1):7-12.
3	Meclofenamate sodium is an inhibitor of both the 5-lipoxygenase and cyclooxygenase pathways of the arachidonic acid cascade in vitro. Prostaglandins Leukot Med. 1986 Aug;23(2-3):229-38.