diethyl [(1R)-1,5-diaminopentyl]boronate
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Identification
- Generic Name
- diethyl [(1R)-1,5-diaminopentyl]boronate
- DrugBank Accession Number
- DB06840
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 202.102
Monoisotopic: 202.185258456 - Chemical Formula
- C9H23BN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-1 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 boronic acid esters. These are compounds comprising the boronic acid ester functional group RN(X)OR' (R,R'=alkyl, aryl; X= any O, N, Hal residue).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Boronic acid derivatives
- Sub Class
- Boronic acid esters
- Direct Parent
- Boronic acid esters
- Alternative Parents
- Organic metalloid salts / Organopnictogen compounds / Organooxygen compounds / Monoalkylboranes / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alkylborane / Amine / Boronic acid ester / Hydrocarbon derivative / Monoalkylborane / Organic metalloid salt / Organic nitrogen compound / Organic oxygen compound / Organic salt
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FYUGRVWDCBMIQX-VIFPVBQESA-N
- InChI
- InChI=1S/C9H23BN2O2/c1-3-13-10(14-4-2)9(12)7-5-6-8-11/h9H,3-8,11-12H2,1-2H3/t9-/m0/s1
- IUPAC Name
- diethyl [(1R)-1,5-diaminopentyl]boronate
- SMILES
- [H][C@](N)(CCCCN)B(OCC)OCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937028
- PubChem Substance
- 99443311
- ChemSpider
- 25057159
- ZINC
- ZINC000169748490
- PDBe Ligand
- 0AY
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 6.26 mg/mL ALOGPS logP 0.85 ALOGPS logP 1.76 Chemaxon logS -1.5 ALOGPS pKa (Strongest Basic) 10.26 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 70.5 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 54.13 m3·mol-1 Chemaxon Polarizability 25.13 Å3 Chemaxon Number of Rings 0 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 + 0.9885 Blood Brain Barrier + 0.6947 Caco-2 permeable - 0.5436 P-glycoprotein substrate Non-substrate 0.5176 P-glycoprotein inhibitor I Non-inhibitor 0.826 P-glycoprotein inhibitor II Non-inhibitor 0.9331 Renal organic cation transporter Non-inhibitor 0.8411 CYP450 2C9 substrate Non-substrate 0.8646 CYP450 2D6 substrate Non-substrate 0.7153 CYP450 3A4 substrate Non-substrate 0.7457 CYP450 1A2 substrate Non-inhibitor 0.7399 CYP450 2C9 inhibitor Non-inhibitor 0.8785 CYP450 2D6 inhibitor Non-inhibitor 0.8753 CYP450 2C19 inhibitor Non-inhibitor 0.8874 CYP450 3A4 inhibitor Non-inhibitor 0.9364 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9329 Ames test Non AMES toxic 0.5562 Carcinogenicity Non-carcinogens 0.517 Biodegradation Not ready biodegradable 0.8981 Rat acute toxicity 2.4053 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8406 hERG inhibition (predictor II) Non-inhibitor 0.7814
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsTrypsin-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 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 September 15, 2010 21:17 / Updated at June 12, 2020 16:52