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

Identification

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Name
PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
Accession Number
DB07614
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 227.285
Monoisotopic: 227.051717993
Chemical Formula
C12H9N3S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
2763788
PubChem Substance
99444085
ChemSpider
2044471
BindingDB
21625
ChEMBL
CHEMBL261777
HET
D26
PDB Entries
2vcx

Clinical Trials

Clinical Trials
Not Available

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)14.17ChemAxon
pKa (Strongest Basic)1.88ChemAxon
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

Taxonomy

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 / Benzenoid / Monocyclic benzene moiety / Heteroaromatic compound / Pyrazole / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:24 / Updated on September 02, 2019 18:39