2-Aminothiazoline
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Identification
- Generic Name
- 2-Aminothiazoline
- DrugBank Accession Number
- DB02335
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 102.158
Monoisotopic: 102.025168892 - Chemical Formula
- C3H6N2S
- Synonyms
- Not Available
- External IDs
- NSC-24626
- NSC-3110
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, endothelial 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azolines
- Sub Class
- Thiazolines
- Direct Parent
- Thiazolines
- Alternative Parents
- Isothioureas / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Aliphatic heteromonocyclic compound / Azacycle / Carboximidamide / Hydrocarbon derivative / Isothiourea / Meta-thiazoline / Organic 1,3-dipolar compound / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- 1,3-thiazole, primary amino compound (CHEBI:40889)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5JC2YZG56Q
- CAS number
- 1779-81-3
- InChI Key
- REGFWZVTTFGQOJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)
- IUPAC Name
- 4,5-dihydro-1,3-thiazol-2-amine
- SMILES
- NC1=NCCS1
References
- Synthesis Reference
Jean-Christophe Carry, "2-aminothiazoline derivatives and process for preparing the same." U.S. Patent US20020198243, issued December 26, 2002.
US20020198243- General References
- Not Available
- External Links
- PubChem Compound
- 15689
- PubChem Substance
- 46506807
- ChemSpider
- 14923
- BindingDB
- 50150920
- ChEBI
- 40889
- ChEMBL
- CHEMBL362148
- ZINC
- ZINC000018354955
- PDBe Ligand
- ATQ
- PDB Entries
- 1d1w
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 85.3 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 12.2 mg/mL ALOGPS logP -0.24 ALOGPS logP 0.21 Chemaxon logS -0.92 ALOGPS pKa (Strongest Basic) 9.3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.38 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 27.7 m3·mol-1 Chemaxon Polarizability 10.08 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7301 Blood Brain Barrier + 0.9797 Caco-2 permeable - 0.5603 P-glycoprotein substrate Non-substrate 0.657 P-glycoprotein inhibitor I Non-inhibitor 0.9767 P-glycoprotein inhibitor II Non-inhibitor 0.9492 Renal organic cation transporter Inhibitor 0.5926 CYP450 2C9 substrate Non-substrate 0.8588 CYP450 2D6 substrate Non-substrate 0.6778 CYP450 3A4 substrate Non-substrate 0.7754 CYP450 1A2 substrate Inhibitor 0.8068 CYP450 2C9 inhibitor Non-inhibitor 0.8949 CYP450 2D6 inhibitor Non-inhibitor 0.6527 CYP450 2C19 inhibitor Non-inhibitor 0.8693 CYP450 3A4 inhibitor Non-inhibitor 0.9229 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8212 Ames test AMES toxic 0.5685 Carcinogenicity Non-carcinogens 0.9592 Biodegradation Not ready biodegradable 0.69 Rat acute toxicity 3.2495 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9506 hERG inhibition (predictor II) Non-inhibitor 0.9535
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 108.6216855 predictedDarkChem Lite v0.1.0 [M-H]- 124.62926 predictedDeepCCS 1.0 (2019) [M+H]+ 109.6370855 predictedDarkChem Lite v0.1.0 [M+H]+ 126.62891 predictedDeepCCS 1.0 (2019) [M+Na]+ 109.1239855 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.54965 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNitric oxide synthase, endothelial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induce...
- Gene Name
- NOS3
- Uniprot ID
- P29474
- Uniprot Name
- Nitric oxide synthase, endothelial
- Molecular Weight
- 133287.62 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at July 02, 2020 13:15