6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid
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Identification
- Generic Name
- 6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid
- DrugBank Accession Number
- DB03139
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 357.468
Monoisotopic: 357.172227057 - Chemical Formula
- C16H27N3O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UStreptavidin Not Available Streptomyces avidinii - 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
- Medium-chain fatty acids / Thienoimidazolidines / Heterocyclic fatty acids / Imidazolidinones / N-acyl amines / Thiophenes / Thiolanes / Ureas / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives show 8 more
- Substituents
- Aliphatic heteropolycyclic compound / Azacycle / Biotin_derivative / Carbonic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Dialkylthioether / Fatty acid show 21 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
- CMUGHZFPFWNUQT-HUBLWGQQSA-N
- InChI
- InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1
- IUPAC Name
- 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}hexanoic acid
- SMILES
- [H][C@@]1(CCCCC(=O)NCCCCCC(O)=O)SC[C@]2([H])NC(=O)N[C@]12[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446905
- PubChem Substance
- 46507521
- ChemSpider
- 394140
- ZINC
- ZINC000005185702
- PDBe Ligand
- BH7
- PDB Entries
- 1lcz / 1lel
Clinical Trials
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 0.0693 mg/mL ALOGPS logP 1.06 ALOGPS logP 0.63 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 4.47 Chemaxon pKa (Strongest Basic) -1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 107.53 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 91.51 m3·mol-1 Chemaxon Polarizability 38.6 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 - 0.513 Blood Brain Barrier + 0.9041 Caco-2 permeable - 0.7665 P-glycoprotein substrate Substrate 0.734 P-glycoprotein inhibitor I Non-inhibitor 0.9562 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.874 CYP450 2C9 substrate Non-substrate 0.7832 CYP450 2D6 substrate Non-substrate 0.7749 CYP450 3A4 substrate Non-substrate 0.6773 CYP450 1A2 substrate Non-inhibitor 0.8416 CYP450 2C9 inhibitor Non-inhibitor 0.8964 CYP450 2D6 inhibitor Non-inhibitor 0.9166 CYP450 2C19 inhibitor Non-inhibitor 0.8406 CYP450 3A4 inhibitor Non-inhibitor 0.9236 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9618 Ames test Non AMES toxic 0.8232 Carcinogenicity Non-carcinogens 0.953 Biodegradation Ready biodegradable 0.5 Rat acute toxicity 2.1398 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9573 hERG inhibition (predictor II) Non-inhibitor 0.8676
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00bc-0049000000-987823be7212ac19d049 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-0009000000-fe0172b0f17aec872cc0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0201-1298000000-4c55f7f95009abe2f0af Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-3169000000-d5f54cd3867f536b95dd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01rf-2593000000-82a8986257b18ff4636d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01dm-4396000000-fcafa8077b115a44f7ab 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]- 196.8093287 predictedDarkChem Lite v0.1.0 [M-H]- 182.30843 predictedDeepCCS 1.0 (2019) [M+H]+ 195.9250287 predictedDarkChem Lite v0.1.0 [M+H]+ 185.21689 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.0403287 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.40233 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsStreptavidin
- Kind
- Protein
- Organism
- Streptomyces avidinii
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- The biological function of streptavidin is not known. Forms a strong non-covalent specific complex with biotin (one molecule of biotin per subunit of streptavidin).
- Gene Name
- Not Available
- Uniprot ID
- P22629
- Uniprot Name
- Streptavidin
- Molecular Weight
- 18833.61 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52