5-benzyl-1,3-thiazol-2-amine
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Identification
- Generic Name
- 5-benzyl-1,3-thiazol-2-amine
- DrugBank Accession Number
- DB08114
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 190.265
Monoisotopic: 190.05646902 - Chemical Formula
- C10H10N2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcAMP-dependent protein kinase catalytic subunit alpha Not Available Humans UcAMP-dependent protein kinase inhibitor alpha Not Available Humans - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 691952
- PubChem Substance
- 99444585
- ChemSpider
- 602880
- ChEMBL
- CHEMBL1234033
- ZINC
- ZINC000000063264
- PDBe Ligand
- LL2
- PDB Entries
- 3dnd
Clinical Trials
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
Property Value Source Water Solubility 0.316 mg/mL ALOGPS logP 2.3 ALOGPS logP 2.71 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 17.44 Chemaxon pKa (Strongest Basic) 5.32 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.91 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 55.12 m3·mol-1 Chemaxon Polarizability 20 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8882 Blood Brain Barrier + 0.9803 Caco-2 permeable + 0.5059 P-glycoprotein substrate Non-substrate 0.8482 P-glycoprotein inhibitor I Non-inhibitor 0.9607 P-glycoprotein inhibitor II Non-inhibitor 0.9076 Renal organic cation transporter Non-inhibitor 0.8053 CYP450 2C9 substrate Non-substrate 0.8292 CYP450 2D6 substrate Non-substrate 0.8788 CYP450 3A4 substrate Non-substrate 0.8451 CYP450 1A2 substrate Inhibitor 0.8862 CYP450 2C9 inhibitor Non-inhibitor 0.8487 CYP450 2D6 inhibitor Non-inhibitor 0.6528 CYP450 2C19 inhibitor Inhibitor 0.7269 CYP450 3A4 inhibitor Non-inhibitor 0.7399 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8303 Ames test AMES toxic 0.8014 Carcinogenicity Non-carcinogens 0.9145 Biodegradation Not ready biodegradable 0.9464 Rat acute toxicity 2.5998 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9475 hERG inhibition (predictor II) Non-inhibitor 0.9535
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ox-3900000000-a56bf481d04d08d01217 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-bfcd56015982eb3a12a0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-b3ba0efc6349a81a9b0f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-3900000000-77ce60cffc3226a85c37 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gbc-5900000000-01f98b9c09d478040015 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-3900000000-c790f553147baaef0355 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-9700000000-bff6cab5010249da6d1b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 143.2803307 predictedDarkChem Lite v0.1.0 [M-H]- 138.57805 predictedDeepCCS 1.0 (2019) [M+H]+ 142.7746307 predictedDarkChem Lite v0.1.0 [M+H]+ 140.97362 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.8082307 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.1595 predictedDeepCCS 1.0 (2019)
Targets
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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
- 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
- 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 21:28 / Updated at June 12, 2020 16:52