Diamino-N-[3-(1,3,2-dioxaborolan-2-yloxy)propyl]methaniminium
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Identification
- Generic Name
- Diamino-N-[3-(1,3,2-dioxaborolan-2-yloxy)propyl]methaniminium
- DrugBank Accession Number
- DB03129
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 188.013
Monoisotopic: 188.120646827 - Chemical Formula
- C6H15BN3O3
- Synonyms
- [3-(1,3,2-dioxaborolan-2-yloxy)propyl]guanidine
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 dioxaborolanes. These are compounds containing a five-member saturated aliphatic heterocycle made up of two oxygen atoms, a boron atom, and three carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Dioxaborolanes
- Sub Class
- Not Available
- Direct Parent
- Dioxaborolanes
- Alternative Parents
- Guanidines / Oxacyclic compounds / Organic metalloid salts / Carboximidamides / Organopnictogen compounds / Organooxygen compounds / Organic oxoanionic compounds / Hydrocarbon derivatives / Organic cations
- Substituents
- 1,3,2-dioxaborolane / Aliphatic heteromonocyclic compound / Carboximidamide / Guanidine / Hydrocarbon derivative / Organic borate / Organic cation / Organic metalloid salt / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QHANCKHXGBJANE-UHFFFAOYSA-O
- InChI
- InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/p+1
- IUPAC Name
- (diaminomethylidene)[3-(1,3,2-dioxaborolan-2-yloxy)propyl]azanium
- SMILES
- [H]N([H])C(N([H])[H])=[N+]([H])CCCOB1OCCO1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1s6f
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 8.47 mg/mL ALOGPS logP 0.18 ALOGPS logP 0.83 Chemaxon logS -1.4 ALOGPS pKa (Strongest Basic) 12.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 93.7 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 53.62 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 - 0.6248 Blood Brain Barrier + 0.8904 Caco-2 permeable - 0.6051 P-glycoprotein substrate Non-substrate 0.5795 P-glycoprotein inhibitor I Non-inhibitor 0.8721 P-glycoprotein inhibitor II Non-inhibitor 0.9417 Renal organic cation transporter Non-inhibitor 0.5333 CYP450 2C9 substrate Non-substrate 0.8258 CYP450 2D6 substrate Non-substrate 0.7488 CYP450 3A4 substrate Non-substrate 0.664 CYP450 1A2 substrate Non-inhibitor 0.7665 CYP450 2C9 inhibitor Non-inhibitor 0.836 CYP450 2D6 inhibitor Non-inhibitor 0.8787 CYP450 2C19 inhibitor Non-inhibitor 0.8232 CYP450 3A4 inhibitor Non-inhibitor 0.9544 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9826 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.9095 Biodegradation Not ready biodegradable 0.8233 Rat acute toxicity 2.3738 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7349 hERG inhibition (predictor II) Non-inhibitor 0.9
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9100000000-247fa4a07e7752973008 - 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