NAV

PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE

Identification

Generic Name
PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
DrugBank Accession Number
DB07614
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 227.285
Monoisotopic: 227.051717993
Chemical Formula
C12H9N3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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 2,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 5 only.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
2,5-disubstituted thiazoles
Alternative Parents
Benzene and substituted derivatives / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
2,5-disubstituted 1,3-thiazole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organonitrogen compound / Organopnictogen 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
NRAHRUHGPGBWSI-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
IUPAC Name
2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole
SMILES
N1C=CC(=N1)C1=CN=C(S1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
2763788
PubChem Substance
99444085
ChemSpider
2044471
BindingDB
21625
ChEMBL
CHEMBL261777
ZINC
ZINC000003883784
PDBe Ligand
D26
PDB Entries
2vcx

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 Solubility0.0522 mg/mLALOGPS
logP2.81ALOGPS
logP2.99Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)13.57Chemaxon
pKa (Strongest Basic)2.04Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area41.57 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity74.6 m3·mol-1Chemaxon
Polarizability24.21 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.997
Blood Brain Barrier+0.9626
Caco-2 permeable+0.5087
P-glycoprotein substrateNon-substrate0.8868
P-glycoprotein inhibitor INon-inhibitor0.9439
P-glycoprotein inhibitor IINon-inhibitor0.9862
Renal organic cation transporterNon-inhibitor0.8522
CYP450 2C9 substrateNon-substrate0.8526
CYP450 2D6 substrateNon-substrate0.8851
CYP450 3A4 substrateNon-substrate0.7618
CYP450 1A2 substrateInhibitor0.897
CYP450 2C9 inhibitorNon-inhibitor0.681
CYP450 2D6 inhibitorNon-inhibitor0.756
CYP450 2C19 inhibitorInhibitor0.7744
CYP450 3A4 inhibitorNon-inhibitor0.8178
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8306
Ames testAMES toxic0.6356
CarcinogenicityNon-carcinogens0.8013
BiodegradationNot ready biodegradable0.9893
Rat acute toxicity2.1119 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9895
hERG inhibition (predictor II)Non-inhibitor0.9434
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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