5-(hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-yl)pentanal

Identification

Generic Name
5-(hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-yl)pentanal
DrugBank Accession Number
DB07497
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 228.311
Monoisotopic: 228.093248456
Chemical Formula
C10H16N2O2S
Synonyms
  • Biotin aldehyde

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBiotin/lipoyl attachment proteinNot AvailableBacillus subtilis (strain 168)
UPyruvate carboxylase, mitochondrialNot AvailableHumans
UPyruvate carboxylaseNot AvailableStaphylococcus aureus (strain Mu50 / ATCC 700699)
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
Medicalerrors
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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 biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Biotin and derivatives
Sub Class
Not Available
Direct Parent
Biotin and derivatives
Alternative Parents
Thienoimidazolidines / Imidazolidinones / Thiophenes / Thiolanes / Alpha-hydrogen aldehydes / Ureas / Dialkylthioethers / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 2 more
Substituents
Aldehyde / Aliphatic heteropolycyclic compound / Alpha-hydrogen aldehyde / Azacycle / Biotin_derivative / Carbonic acid derivative / Carbonyl group / Dialkylthioether / Hydrocarbon derivative / Imidazolidine
show 12 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ARDNWGMSCXSPBF-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]imidazol-4-yl]pentanal
SMILES
[H]N1C(=O)N([H])[C@]2([H])[C@H](CCCCC=O)SC[C@]12[H]

References

General References
Not Available
PubChem Compound
11840927
PubChem Substance
99443968
ChemSpider
10015432
ZINC
ZINC000036470912
PDBe Ligand
BTI
PDB Entries
1z6h / 3bg3 / 3bg5 / 3hb9 / 3hbl / 3ho8 / 3n6r / 3tw6 / 3u9s / 3va7
show 7 more

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 Solubility0.897 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
Polarizability23.94 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
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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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
Humans
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...
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 21:22 / Updated on August 13, 2020 07:01