[4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine
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Identification
- Generic Name
- [4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine
- DrugBank Accession Number
- DB04109
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 221.041
Monoisotopic: 221.10974779 - Chemical Formula
- C10H14BN2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-3 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Dioxaborolanes / Oxacyclic compounds / Organic metalloid salts / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organooxygen compounds / Organic oxoanionic compounds / Hydrocarbon derivatives / Organic cations
- Substituents
- 1,3,2-dioxaborolane / Amidine / Aromatic heteromonocyclic compound / Carboximidamide / Carboxylic acid amidine / Hydrocarbon derivative / Monocyclic benzene moiety / Organic borate / Organic cation / Organic metalloid salt
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XCLFQXCQQHVLJQ-UHFFFAOYSA-O
- InChI
- InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1
- IUPAC Name
- [amino({4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl})methylidene]azanium
- SMILES
- NC(=[NH2+])C1=CC=C(COB2OCCO2)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1s85
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 0.4 mg/mL ALOGPS logP -0.5 ALOGPS logP 2.27 Chemaxon logS -2.8 ALOGPS pKa (Strongest Basic) 11.47 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 66.26 m3·mol-1 Chemaxon Polarizability 24.28 Å3 Chemaxon Number of Rings 2 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 + 0.5386 Blood Brain Barrier + 0.94 Caco-2 permeable - 0.6349 P-glycoprotein substrate Non-substrate 0.6903 P-glycoprotein inhibitor I Non-inhibitor 0.927 P-glycoprotein inhibitor II Non-inhibitor 0.9713 Renal organic cation transporter Non-inhibitor 0.6119 CYP450 2C9 substrate Non-substrate 0.7998 CYP450 2D6 substrate Non-substrate 0.7955 CYP450 3A4 substrate Non-substrate 0.7155 CYP450 1A2 substrate Non-inhibitor 0.6855 CYP450 2C9 inhibitor Non-inhibitor 0.7928 CYP450 2D6 inhibitor Non-inhibitor 0.8638 CYP450 2C19 inhibitor Non-inhibitor 0.7562 CYP450 3A4 inhibitor Non-inhibitor 0.9771 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9263 Ames test Non AMES toxic 0.5774 Carcinogenicity Non-carcinogens 0.8883 Biodegradation Not ready biodegradable 0.9529 Rat acute toxicity 2.4887 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7565 hERG inhibition (predictor II) Non-inhibitor 0.921
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9820000000-e44da816754fd0257b72 - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsTrypsin-3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type peptidase activity
- Specific Function
- Digestive protease specialized for the degradation of trypsin inhibitors. In the ileum, may be involved in defensin processing, including DEFA5.
- Gene Name
- PRSS3
- Uniprot ID
- P35030
- Uniprot Name
- Trypsin-3
- Molecular Weight
- 32528.565 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