Identification
Name5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
Accession NumberDB07497
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: 228.311
Monoisotopic: 228.093248456
Chemical FormulaC10H16N2O2S
InChI KeyARDNWGMSCXSPBF-CIUDSAMLSA-N
InChI
InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
IUPAC Name
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanal
SMILES
[H][[email protected]@]1(CCCCC=O)SC[[email protected]]2([H])NC(=O)N[[email protected]]12[H]
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Biotin/lipoyl attachment proteinProteinunknownNot AvailableBacillus subtilis (strain 168)C0H419 details
Pyruvate carboxylase, mitochondrialProteinunknownNot AvailableHumanP11498 details
Pyruvate carboxylaseProteinunknownNot AvailableStaphylococcus aureus (strain Mu50 / ATCC 700699)A0A0H3JRU9 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 Solubility0.897 mg/mLALOGPS
logP0.36ALOGPS
logP0.16ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)13.59ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.13 m3·mol-1ChemAxon
Polarizability23.93 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9263
Blood Brain Barrier+0.9876
Caco-2 permeable-0.6587
P-glycoprotein substrateSubstrate0.6338
P-glycoprotein inhibitor INon-inhibitor0.8441
P-glycoprotein inhibitor IINon-inhibitor0.9945
Renal organic cation transporterNon-inhibitor0.7967
CYP450 2C9 substrateNon-substrate0.7932
CYP450 2D6 substrateNon-substrate0.7727
CYP450 3A4 substrateNon-substrate0.6429
CYP450 1A2 substrateNon-inhibitor0.8201
CYP450 2C9 inhibitorNon-inhibitor0.839
CYP450 2D6 inhibitorNon-inhibitor0.8266
CYP450 2C19 inhibitorNon-inhibitor0.7846
CYP450 3A4 inhibitorNon-inhibitor0.8618
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9097
Ames testNon AMES toxic0.8513
CarcinogenicityNon-carcinogens0.9563
BiodegradationNot ready biodegradable0.946
Rat acute toxicity2.0118 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8858
hERG inhibition (predictor II)Non-inhibitor0.8696
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 GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
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 biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassBiotin and derivatives
Direct ParentBiotin and derivatives
Alternative ParentsThienoimidazolidines / Imidazolidinones / Thiophenes / Thiolanes / Alpha-hydrogen aldehydes / Ureas / Dialkylthioethers / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
SubstituentsBiotin_derivative / Thienoimidazolidine / Imidazolidinone / Alpha-hydrogen aldehyde / Imidazolidine / Thiolane / Thiophene / Urea / Thioether / Azacycle
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
unknown
General Function:
Not Available
Specific Function:
Not Available
Gene Name:
yngHB
Uniprot ID:
C0H419
Uniprot Name:
Biotin/lipoyl attachment protein
Molecular Weight:
8041.28 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
Human
Pharmacological action
unknown
General Function:
Pyruvate carboxylase activity
Specific Function:
Pyruvate carboxylase catalyzes a 2-step reaction, involving the ATP-dependent carboxylation of the covalently attached biotin in the first step and the transfer of the carboxyl group to pyruvate in the second. Catalyzes in a tissue specific manner, the initial reactions of glucose (liver, kidney) and lipid (adipose tissue, liver, brain) synthesis from pyruvate.
Gene Name:
PC
Uniprot ID:
P11498
Uniprot Name:
Pyruvate carboxylase, mitochondrial
Molecular Weight:
129632.565 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
Staphylococcus aureus (strain Mu50 / ATCC 700699)
Pharmacological action
unknown
General Function:
Catalyzes a 2-step reaction, involving the ATP-dependent carboxylation of the covalently attached biotin in the first step and the transfer of the carboxyl group to pyruvate in the second.
Specific Function:
Atp binding
Gene Name:
pycA
Uniprot ID:
A0A0H3JRU9
Uniprot Name:
Pyruvate carboxylase
Molecular Weight:
128556.785 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 15:22 / Updated on September 01, 2017 11:41