NAV

4-(2-amino-1,3-thiazol-4-yl)phenol

Identification

Generic Name
4-(2-amino-1,3-thiazol-4-yl)phenol
DrugBank Accession Number
DB07292
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 192.238
Monoisotopic: 192.035733578
Chemical Formula
C9H8N2OS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULeukotriene A-4 hydrolaseNot 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 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
2,4-disubstituted thiazoles
Alternative Parents
1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1,3-thiazol-2-amine / 1-hydroxy-2-unsubstituted benzenoid / 2,4-disubstituted 1,3-thiazole / Amine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
MLP0GI2196
CAS number
Not Available
InChI Key
QGSJYYIRAFRPIT-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)
IUPAC Name
4-(2-amino-1,3-thiazol-4-yl)phenol
SMILES
NC1=NC(=CS1)C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
346926
PubChem Substance
99443763
ChemSpider
307794
BindingDB
50293592
ChEMBL
CHEMBL483790
ZINC
ZINC000016951624
PDBe Ligand
92G
PDB Entries
8ays

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 Solubility1.36 mg/mLALOGPS
logP1.94ALOGPS
logP2.22Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.46Chemaxon
pKa (Strongest Basic)4.08Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area59.14 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity52.19 m3·mol-1Chemaxon
Polarizability19.66 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9804
Blood Brain Barrier+0.8898
Caco-2 permeable-0.5661
P-glycoprotein substrateNon-substrate0.8198
P-glycoprotein inhibitor INon-inhibitor0.9782
P-glycoprotein inhibitor IINon-inhibitor0.9272
Renal organic cation transporterNon-inhibitor0.886
CYP450 2C9 substrateNon-substrate0.834
CYP450 2D6 substrateNon-substrate0.8442
CYP450 3A4 substrateNon-substrate0.7991
CYP450 1A2 substrateInhibitor0.8305
CYP450 2C9 inhibitorNon-inhibitor0.6001
CYP450 2D6 inhibitorNon-inhibitor0.8149
CYP450 2C19 inhibitorInhibitor0.5471
CYP450 3A4 inhibitorNon-inhibitor0.7081
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.76
Ames testAMES toxic0.79
CarcinogenicityNon-carcinogens0.8669
BiodegradationNot ready biodegradable0.9658
Rat acute toxicity2.3693 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9551
hERG inhibition (predictor II)Non-inhibitor0.9159
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-MSsplash10-0f6y-0900000000-2deceb8fffcacb295b3a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-4ce52c67bc95522d0e67
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-261cd47bc9c50b51528e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k96-0900000000-4d13efedb9a48acd2541
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-a7fa058c2110b27eaa15
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-ea21da76d57f60a3d81c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-8e36dbaffbf0a1ab1f97
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]-141.4724537
predicted
DarkChem Lite v0.1.0
[M-H]-136.52907
predicted
DeepCCS 1.0 (2019)
[M+H]+140.7820537
predicted
DarkChem Lite v0.1.0
[M+H]+138.92464
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.5094537
predicted
DarkChem Lite v0.1.0
[M+Na]+146.3059
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Leukotriene A-4 hydrolase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
Gene Name
LTA4H
Uniprot ID
P09960
Uniprot Name
Leukotriene A-4 hydrolase
Molecular Weight
69284.64 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 21:20 / Updated at June 12, 2020 16:52