NAV

3-phenyl-5-(1H-pyrazol-3-yl)isoxazole

Identification

Generic Name
3-phenyl-5-(1H-pyrazol-3-yl)isoxazole
DrugBank Accession Number
DB07613
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 211.2194
Monoisotopic: 211.074561925
Chemical Formula
C12H9N3O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHematopoietic prostaglandin D synthaseNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Pyrazoles / Isoxazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Isoxazole / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxygen compound / Organoheterocyclic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SRSSTOPJERVMRZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)
IUPAC Name
3-phenyl-5-(1H-pyrazol-3-yl)-1,2-oxazole
SMILES
N1C=CC(=N1)C1=CC(=NO1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
24764436
PubChem Substance
99444084
ChemSpider
21583936
BindingDB
21626
ChEMBL
CHEMBL265720
ZINC
ZINC000016052596
PDBe Ligand
D25
PDB Entries
2vcq

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.364 mg/mLALOGPS
logP3ALOGPS
logP2.63Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.42Chemaxon
pKa (Strongest Basic)1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.71 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity60.59 m3·mol-1Chemaxon
Polarizability22.23 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9887
Caco-2 permeable+0.5263
P-glycoprotein substrateNon-substrate0.9047
P-glycoprotein inhibitor INon-inhibitor0.9232
P-glycoprotein inhibitor IINon-inhibitor0.9583
Renal organic cation transporterNon-inhibitor0.8782
CYP450 2C9 substrateNon-substrate0.8402
CYP450 2D6 substrateNon-substrate0.8541
CYP450 3A4 substrateNon-substrate0.6949
CYP450 1A2 substrateInhibitor0.85
CYP450 2C9 inhibitorNon-inhibitor0.905
CYP450 2D6 inhibitorNon-inhibitor0.9261
CYP450 2C19 inhibitorNon-inhibitor0.8617
CYP450 3A4 inhibitorNon-inhibitor0.9405
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5562
Ames testAMES toxic0.606
CarcinogenicityNon-carcinogens0.7425
BiodegradationNot ready biodegradable0.9098
Rat acute toxicity2.3881 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8868
hERG inhibition (predictor II)Non-inhibitor0.9152
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0w29-1910000000-a8731fa072d54f820a2e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-bcba7740b9e3ef222987
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-528c16d025bf63e2bd62
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-a27a69bdcdd0724cb057
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-0ce79dade7215691d76f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pk-1900000000-a81eb4337a321cfde9c0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-6920000000-a2afee5a082872fc0488
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-147.99527
predicted
DeepCCS 1.0 (2019)
[M+H]+150.39082
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.30336
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Hematopoietic prostaglandin D synthase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein homodimerization activity
Specific Function
Bifunctional enzyme which catalyzes both the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation, and the con...
Gene Name
HPGDS
Uniprot ID
O60760
Uniprot Name
Hematopoietic prostaglandin D synthase
Molecular Weight
23343.65 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52