5-benzyl-1,3-thiazol-2-amine

Identification

Generic Name
5-benzyl-1,3-thiazol-2-amine
DrugBank Accession Number
DB08114
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 190.265
Monoisotopic: 190.05646902
Chemical Formula
C10H10N2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UcAMP-dependent protein kinase catalytic subunit alphaNot AvailableHumans
UcAMP-dependent protein kinase inhibitor alphaNot 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
Adverseeffects
Improve decision support & research outcomes
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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 2,5-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 / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
1,3-thiazol-2-amine / 2,5-disubstituted 1,3-thiazole / Amine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
80LHQ4O8WW
CAS number
Not Available
InChI Key
FJIMLXBJUVLMMN-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)
IUPAC Name
5-benzyl-1,3-thiazol-2-amine
SMILES
NC1=NC=C(CC2=CC=CC=C2)S1

References

General References
Not Available
PubChem Compound
691952
PubChem Substance
99444585
ChemSpider
602880
ChEMBL
CHEMBL1234033
ZINC
ZINC000000063264
PDBe Ligand
LL2
PDB Entries
3dnd

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 Solubility0.316 mg/mLALOGPS
logP2.3ALOGPS
logP2.71ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)17.44ChemAxon
pKa (Strongest Basic)5.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.12 m3·mol-1ChemAxon
Polarizability20 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8882
Blood Brain Barrier+0.9803
Caco-2 permeable+0.5059
P-glycoprotein substrateNon-substrate0.8482
P-glycoprotein inhibitor INon-inhibitor0.9607
P-glycoprotein inhibitor IINon-inhibitor0.9076
Renal organic cation transporterNon-inhibitor0.8053
CYP450 2C9 substrateNon-substrate0.8292
CYP450 2D6 substrateNon-substrate0.8788
CYP450 3A4 substrateNon-substrate0.8451
CYP450 1A2 substrateInhibitor0.8862
CYP450 2C9 inhibitorNon-inhibitor0.8487
CYP450 2D6 inhibitorNon-inhibitor0.6528
CYP450 2C19 inhibitorInhibitor0.7269
CYP450 3A4 inhibitorNon-inhibitor0.7399
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8303
Ames testAMES toxic0.8014
CarcinogenicityNon-carcinogens0.9145
BiodegradationNot ready biodegradable0.9464
Rat acute toxicity2.5998 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9475
hERG inhibition (predictor II)Non-inhibitor0.9535
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

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which bin...
Gene Name
PRKACA
Uniprot ID
P17612
Uniprot Name
cAMP-dependent protein kinase catalytic subunit alpha
Molecular Weight
40589.38 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein kinase a catalytic subunit binding
Specific Function
Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulato...
Gene Name
PKIA
Uniprot ID
P61925
Uniprot Name
cAMP-dependent protein kinase inhibitor alpha
Molecular Weight
7988.435 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 on September 15, 2010 21:28 / Updated on June 12, 2020 16:52