diethyl [(1R)-1,5-diaminopentyl]boronate

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
TargetActionsOrganism
UTrypsin-1Not AvailableHumans
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
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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
PubChem Compound
46937028
PubChem Substance
99443311
ChemSpider
25057159
ZINC
ZINC000169748490
PDBe Ligand
0AY

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility6.26 mg/mLALOGPS
logP0.85ALOGPS
logP1.76Chemaxon
logS-1.5ALOGPS
pKa (Strongest Basic)10.26Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area70.5 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity54.13 m3·mol-1Chemaxon
Polarizability25.13 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9885
Blood Brain Barrier+0.6947
Caco-2 permeable-0.5436
P-glycoprotein substrateNon-substrate0.5176
P-glycoprotein inhibitor INon-inhibitor0.826
P-glycoprotein inhibitor IINon-inhibitor0.9331
Renal organic cation transporterNon-inhibitor0.8411
CYP450 2C9 substrateNon-substrate0.8646
CYP450 2D6 substrateNon-substrate0.7153
CYP450 3A4 substrateNon-substrate0.7457
CYP450 1A2 substrateNon-inhibitor0.7399
CYP450 2C9 inhibitorNon-inhibitor0.8785
CYP450 2D6 inhibitorNon-inhibitor0.8753
CYP450 2C19 inhibitorNon-inhibitor0.8874
CYP450 3A4 inhibitorNon-inhibitor0.9364
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9329
Ames testNon AMES toxic0.5562
CarcinogenicityNon-carcinogens0.517
BiodegradationNot ready biodegradable0.8981
Rat acute toxicity2.4053 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8406
hERG inhibition (predictor II)Non-inhibitor0.7814
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0ue9-6900000000-a8ed39a40a95ab18966d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0980000000-481eb29c5a059a025cac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-9300000000-20cec21e9ed6ba35d3fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-9400000000-31575b5ad2b0b411c6a8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01oy-9400000000-15ba199cc1027d949c89
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pc3-9300000000-ac16b0359f029c1ca17d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-bf1d73674ec80f50b047
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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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
  1. 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