Explore a selection of our essential drug information below, or:
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
Structure for 5-(hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-yl)pentanal (DB07497)
- Weight
- Average: 228.311
Monoisotopic: 228.093248456 - Chemical Formula
- C10H16N2O2S
- Synonyms
- Biotin aldehyde
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UBiotin/lipoyl attachment protein Not Available Bacillus subtilis (strain 168) UPyruvate carboxylase, mitochondrial Not Available Humans UPyruvate carboxylase Not Available Staphylococcus 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- 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 31 more
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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
Property Value Source Water Solubility 0.897 mg/mL ALOGPS logP 0.36 ALOGPS logP 0.16 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 13.59 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.2 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 59.13 m3·mol-1 Chemaxon Polarizability 23.94 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9263 Blood Brain Barrier + 0.9876 Caco-2 permeable - 0.6587 P-glycoprotein substrate Substrate 0.6338 P-glycoprotein inhibitor I Non-inhibitor 0.8441 P-glycoprotein inhibitor II Non-inhibitor 0.9945 Renal organic cation transporter Non-inhibitor 0.7967 CYP450 2C9 substrate Non-substrate 0.7932 CYP450 2D6 substrate Non-substrate 0.7727 CYP450 3A4 substrate Non-substrate 0.6429 CYP450 1A2 substrate Non-inhibitor 0.8201 CYP450 2C9 inhibitor Non-inhibitor 0.839 CYP450 2D6 inhibitor Non-inhibitor 0.8266 CYP450 2C19 inhibitor Non-inhibitor 0.7846 CYP450 3A4 inhibitor Non-inhibitor 0.8618 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9097 Ames test Non AMES toxic 0.8513 Carcinogenicity Non-carcinogens 0.9563 Biodegradation Not ready biodegradable 0.946 Rat acute toxicity 2.0118 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8858 hERG inhibition (predictor II) Non-inhibitor 0.8696
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0005-7900000000-3bfc0b4d483570ef888a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01t9-0090000000-d1999e2298e786480980 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-b4cd4fa27f82e91439bd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0690000000-7881cbe08dcbbdfdb8c7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-2950000000-521c938c63dc20a8af72 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-3900000000-bf6c1827dbd7330d3681 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-4900000000-d51088c73fba5d33ba6b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.76097 predictedDeepCCS 1.0 (2019) [M+H]+ 152.11899 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.53908 predictedDeepCCS 1.0 (2019)
Targets
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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
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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
- Specific Function
- ATP binding
- Gene Name
- PC
- Uniprot ID
- P11498
- Uniprot Name
- Pyruvate carboxylase, mitochondrial
- Molecular Weight
- 129632.565 Da
References
- 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]
- 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
- 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 21:22 / Updated at August 13, 2020 07:01