Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-[3-(aminomethyl)benzyl]acetamidine
- DrugBank Accession Number
- DB02044
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[3-(aminomethyl)benzyl]acetamidine (DB02044)
- Weight
- Average: 177.2462
Monoisotopic: 177.126597495 - Chemical Formula
- C10H15N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism ANitric oxide synthase, inducible inhibitorHumans ANitric oxide synthase 3 inhibitorHumans ANitric oxide synthase 1 inhibitorHumans - 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 phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylmethylamines
- Direct Parent
- Phenylmethylamines
- Alternative Parents
- Benzylamines / Aralkylamines / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Carboxamidines / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Amidine / Amine / Aralkylamine / Aromatic homomonocyclic compound / Benzylamine / Carboximidamide / Carboxylic acid amidine / Hydrocarbon derivative / Organic 1,3-dipolar compound / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- M1VB8VP8OH
- CAS number
- Not Available
- InChI Key
- RODUKNYOEVZQPR-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
- IUPAC Name
- N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide
- SMILES
- CC(=N)NCC1=CC(CN)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1433
- PubChem Substance
- 46507793
- ChemSpider
- 1389
- BindingDB
- 50065805
- ChEBI
- 90721
- ChEMBL
- CHEMBL107251
- ZINC
- ZINC000003870614
- PDBe Ligand
- 14W
- PDB Entries
- 1foi / 1qw5 / 1qwc
Clinical Trials
- Clinical Trials
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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 0.724 mg/mL ALOGPS logP 0.35 ALOGPS logP 0.17 Chemaxon logS -2.4 ALOGPS pKa (Strongest Basic) 12.16 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 61.9 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 64.92 m3·mol-1 Chemaxon Polarizability 20.49 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9791 Blood Brain Barrier + 0.8493 Caco-2 permeable - 0.5466 P-glycoprotein substrate Substrate 0.5139 P-glycoprotein inhibitor I Non-inhibitor 0.9752 P-glycoprotein inhibitor II Non-inhibitor 0.9167 Renal organic cation transporter Inhibitor 0.5527 CYP450 2C9 substrate Non-substrate 0.7674 CYP450 2D6 substrate Non-substrate 0.5724 CYP450 3A4 substrate Non-substrate 0.8619 CYP450 1A2 substrate Non-inhibitor 0.9175 CYP450 2C9 inhibitor Non-inhibitor 0.9098 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9395 CYP450 3A4 inhibitor Non-inhibitor 0.9391 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9648 Ames test Non AMES toxic 0.8223 Carcinogenicity Non-carcinogens 0.7923 Biodegradation Not ready biodegradable 0.9463 Rat acute toxicity 2.5790 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9588 hERG inhibition (predictor II) Non-inhibitor 0.9198
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-4900000000-a42a2392e5e3f8ab5faf Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01t9-0900000000-d815190e0153ee94aed1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9100000000-c05cdf96e363022763f5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-6900000000-1993825e1a46b2ed0255 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9100000000-3946af43b559057e98dc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-8900000000-d8e5e3a8b578dcdf3f28 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-c107edab186306952eee 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]- 142.3006 predictedDeepCCS 1.0 (2019) [M+H]+ 146.08583 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.52986 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body (PubMed:7504305, PubMed:7531687, PubMed:7544004, PubMed:7682706). In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such PTGS2/COX2 (By similarity). As component of the iNOS-S100A8/9 transnitrosylase complex involved in the selective inflammatory stimulus-dependent S-nitrosylation of GAPDH on 'Cys-247' implicated in regulation of the GAIT complex activity and probably multiple targets including ANXA5, EZR, MSN and VIM (PubMed:25417112). Involved in inflammation, enhances the synthesis of pro-inflammatory mediators such as IL6 and IL8 (PubMed:19688109)
- Specific Function
- arginine binding
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway (PubMed:1378832). NO mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets
- Specific Function
- actin monomer binding
- Gene Name
- NOS3
- Uniprot ID
- P29474
- Uniprot Name
- Nitric oxide synthase 3
- Molecular Weight
- 133273.59 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General 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. Probably has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such SRR
- Specific Function
- arginine binding
- Gene Name
- NOS1
- Uniprot ID
- P29475
- Uniprot Name
- Nitric oxide synthase 1
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:21