Details of the Drug

General Information of Drug (ID: DM31CV2)

Drug Name

NAFAZATROM

Synonyms

NAFAZATROM; Bay-g-6575; Bay-g 6575; Nafazatromum [INN-Latin]; BAY g 6575; 59040-30-1; UNII-K94216221B; EINECS 261-571-1; BRN 0665222; K94216221B; 2,4-Dihydro-5-methyl-2-(2-(2-naphthalenyloxy)ethyl)-3H-pyrazol-3-one; 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(2-(2-naphthalenyloxy)ethyl)-; 3-Methyl-1-(2-(2-naphthyloxy)ethyl)-2-pyrazolin-5-one; Nafazatromum; Nafazatrom [INN:BAN]; Nafazatrom [BAN:INN]; SCHEMBL93681; Oprea1_097893; AC1L28U1; ZINC1764; 5-methyl-2-(2-naphthalen-2-yloxyethyl)-4H-pyrazol-3-one; DTXSID00207794

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

268.31

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Adverse Drug Reaction (ADR)

ADR Term	Variation	Related DOT	DOT ID	REF
Adverse drug reaction	Not Available	PTGS1	OTHCRLEC	[1]
Adverse drug reaction	Not Available	PTGIS	OTT3RW6N	[1]
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Chemical Identifiers

Formula: C16H16N2O2
IUPAC Name: 5-methyl-2-(2-naphthalen-2-yloxyethyl)-4H-pyrazol-3-one
Canonical SMILES: CC1=NN(C(=O)C1)CCOC2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C16H16N2O2/c1-12-10-16(19)18(17-12)8-9-20-15-7-6-13-4-2-3-5-14(13)11-15/h2-7,11H,8-10H2,1H3
InChIKey: ISBUYSPRIJRBKX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 42923
CAS Number: 59040-30-1
TTD ID: D0H2RB

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
Prostacyclin synthase (PTGIS)	OTT3RW6N	PTGIS_HUMAN	Drug Response	[1]
Prostaglandin G/H synthase 1 (PTGS1)	OTHCRLEC	PGH1_HUMAN	Drug Response	[1]

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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

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	7.42E-01	-0.18	-0.25
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	1.25E-03	0.43	0.63

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ADReCS-Target: target profiles for aiding drug safety research and application. Nucleic Acids Res. 2018 Jan 4;46(D1):D911-D917. doi: 10.1093/nar/gkx899.
2	Design, synthesis, and 5-lipoxygenase-inhibiting properties of 1-thio-substituted butadienes. J Med Chem. 1990 Apr;33(4):1163-70.