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
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
ChEBI ID
CHEMBL8425
CAS Number
59040-30-1
TTD ID
D0H2RB
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 [1]
Molecular Interaction Atlas (MIA) 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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, and 5-lipoxygenase-inhibiting properties of 1-thio-substituted butadienes. J Med Chem. 1990 Apr;33(4):1163-70.