NAV

6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL

Identification

Generic Name
6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL
DrugBank Accession Number
DB08605
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 272.152
Monoisotopic: 272.046064138
Chemical Formula
C9H13BN2O3S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U2,4-dienoyl-CoA reductase, mitochondrialNot AvailableHumans
UEnoyl-[acyl-carrier-protein] reductase [NADH] FabINot AvailableEscherichia coli (strain K12)
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 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thiophenes
Sub Class
2,3,5-trisubstituted thiophenes
Direct Parent
2,3,5-trisubstituted thiophenes
Alternative Parents
Sulfonyls / Organosulfonic acids and derivatives / Heteroaromatic compounds / Boronic acid derivatives / Organic metalloid salts / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organoboron compounds / Organic oxides
show 1 more
Substituents
2,3,5-trisubstituted thiophene / Aromatic heteropolycyclic compound / Azacycle / Boronic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic metalloid salt / Organic nitrogen compound / Organic oxide / Organic oxygen compound
show 8 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
TVXLILKNSPCVRB-UHFFFAOYSA-N
InChI
InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
IUPAC Name
6-methyl-2-(propane-1-sulfonyl)-1H,2H-thieno[3,2-d][1,2,3]diazaborinin-1-ol
SMILES
CCCS(=O)(=O)N1N=CC2=C(C=C(C)S2)B1O

References

General References
Not Available
PubChem Compound
171833
PubChem Substance
99445076
ChemSpider
150207
ChEMBL
CHEMBL174539
PDBe Ligand
TDB
PDB Entries
1cwu / 1dfh / 7nku

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 Solubility0.115 mg/mLALOGPS
logP1.31ALOGPS
logP1.7Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.59Chemaxon
pKa (Strongest Basic)1.24Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.19 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity62.85 m3·mol-1Chemaxon
Polarizability27.34 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.936
Blood Brain Barrier+0.819
Caco-2 permeable-0.5923
P-glycoprotein substrateNon-substrate0.5459
P-glycoprotein inhibitor INon-inhibitor0.8022
P-glycoprotein inhibitor IINon-inhibitor0.9656
Renal organic cation transporterNon-inhibitor0.7578
CYP450 2C9 substrateNon-substrate0.618
CYP450 2D6 substrateNon-substrate0.8026
CYP450 3A4 substrateSubstrate0.534
CYP450 1A2 substrateNon-inhibitor0.7098
CYP450 2C9 inhibitorNon-inhibitor0.6667
CYP450 2D6 inhibitorNon-inhibitor0.8586
CYP450 2C19 inhibitorNon-inhibitor0.5744
CYP450 3A4 inhibitorNon-inhibitor0.9435
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8492
Ames testNon AMES toxic0.5669
CarcinogenicityNon-carcinogens0.7421
BiodegradationNot ready biodegradable0.8893
Rat acute toxicity2.5021 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8503
hERG inhibition (predictor II)Non-inhibitor0.8977
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-MSsplash10-0006-9310000000-115c5ef76f63350b6043
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-836465241f6416cc3022
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2390000000-26ad3e008553fa8afd78
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0590000000-cd13dff2072bf5f5025e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r2-3910000000-5aaf0dc388762bcfa52e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-7900000000-cf89910d25d2986d2efc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9400000000-a9a623cf82ba409f49c9
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. 2,4-dienoyl-CoA reductase, mitochondrial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Oxidoreductase activity, acting on nad(p)h
Specific Function
Auxiliary enzyme of beta-oxidation. It participates in the metabolism of unsaturated fatty enoyl-CoA esters having double bonds in both even- and odd-numbered positions. Catalyzes the NADP-dependen...
Gene Name
DECR1
Uniprot ID
Q16698
Uniprot Name
2,4-dienoyl-CoA reductase, mitochondrial
Molecular Weight
36067.4 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]
Details2. Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Catalyzes the reduction of a carbon-carbon double bond in an enoyl moiety that is covalently linked to an acyl carrier protein (ACP). Involved in the elongation cycle of fatty acid which are used i...
Gene Name
fabI
Uniprot ID
P0AEK4
Uniprot Name
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
Molecular Weight
27863.645 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 21:33 / Updated at June 12, 2020 16:52