N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
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Identification
- Generic Name
- N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
- DrugBank Accession Number
- DB03449
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 369.911
Monoisotopic: 369.106646052 - Chemical Formula
- C20H20ClN3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, inducible Not Available Humans UNitric oxide synthase, brain 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.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 phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Phenethylamines
- Alternative Parents
- Phenylmethylamines / Benzylamines / Chlorobenzenes / Aralkylamines / Aryl chlorides / Thiophenes / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Dialkylamines / Carboxamidines show 3 more
- Substituents
- Amidine / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Benzylamine / Carboxylic acid amidine / Chlorobenzene / Halobenzene show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZZVGLDBDDYESAB-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)
- IUPAC Name
- (Z)-N'-[4-(2-{[(3-chlorophenyl)methyl]amino}ethyl)phenyl]thiophene-2-carboximidamide
- SMILES
- [H]N([H])C(=N/C1=CC=C(CCN([H])CC2=CC(Cl)=CC=C2)C=C1)\C1=CC=CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449021
- PubChem Substance
- 46507267
- ChemSpider
- 395656
- BindingDB
- 50122307
- ChEMBL
- CHEMBL293212
- ZINC
- ZINC000001895591
- PDBe Ligand
- ARR
- PDB Entries
- 1vaf / 1vag
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 0.000841 mg/mL ALOGPS logP 4.45 ALOGPS logP 5.03 Chemaxon logS -5.6 ALOGPS pKa (Strongest Basic) 9.38 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 50.41 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 108.31 m3·mol-1 Chemaxon Polarizability 41.44 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9398 Blood Brain Barrier + 0.9659 Caco-2 permeable - 0.5137 P-glycoprotein substrate Substrate 0.7062 P-glycoprotein inhibitor I Non-inhibitor 0.7973 P-glycoprotein inhibitor II Inhibitor 0.827 Renal organic cation transporter Inhibitor 0.736 CYP450 2C9 substrate Non-substrate 0.5485 CYP450 2D6 substrate Non-substrate 0.7149 CYP450 3A4 substrate Non-substrate 0.677 CYP450 1A2 substrate Inhibitor 0.7703 CYP450 2C9 inhibitor Inhibitor 0.5496 CYP450 2D6 inhibitor Inhibitor 0.7744 CYP450 2C19 inhibitor Inhibitor 0.6564 CYP450 3A4 inhibitor Non-inhibitor 0.7168 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8884 Ames test Non AMES toxic 0.5968 Carcinogenicity Non-carcinogens 0.8314 Biodegradation Not ready biodegradable 0.9972 Rat acute toxicity 2.7688 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8259 hERG inhibition (predictor II) Inhibitor 0.5256
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsNitric oxide synthase, inducible
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity ...
- Gene Name
- NOS2
- Uniprot ID
- P35228
- Uniprot Name
- Nitric oxide synthase, inducible
- Molecular Weight
- 131116.3 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]
2. DetailsNitric oxide synthase, brain
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. P...
- Gene Name
- NOS1
- Uniprot ID
- P29475
- Uniprot Name
- Nitric oxide synthase, brain
- Molecular Weight
- 160969.095 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52