Identification
Name6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL
Accession NumberDB08605
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 272.152
Monoisotopic: 272.046064138
Chemical FormulaC9H13BN2O3S2
InChI KeyTVXLILKNSPCVRB-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
2,4-dienoyl-CoA reductase, mitochondrialProteinunknownNot AvailableHumanQ16698 details
Enoyl-[acyl-carrier-protein] reductase [NADH] FabIProteinunknownNot AvailableEscherichia coli (strain K12)P0AEK4 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.115 mg/mLALOGPS
logP1.31ALOGPS
logP1.7ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.09ChemAxon
pKa (Strongest Basic)1.24ChemAxon
Physiological Charge-1ChemAxon
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
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassThiophenes
Direct Parent2,3,5-trisubstituted thiophenes
Alternative ParentsSulfonyls / Organosulfonic acids and derivatives / Heteroaromatic compounds / Boronic acid derivatives / Organic metalloid salts / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organoboron compounds / Organic oxides
Substituents2,3,5-trisubstituted thiophene / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl / Heteroaromatic compound / Boronic acid derivative / Azacycle / Organic metalloid salt / Organic nitrogen compound / Organic salt
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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-dependent reduction of 2,4-dienoyl-CoA to yield trans-3-enoyl-CoA.
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. [PubMed:10592235 ]
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 in the lipid metabolism and in the biotin biosynthesis.
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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:33 / Updated on June 11, 2017 21:19