NAV

6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid

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
3D
Similar Structures
Weight
Average: 357.468
Monoisotopic: 357.172227057
Chemical Formula
C16H27N3O4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UStreptavidinNot AvailableStreptomyces 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
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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
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
PubChem Compound
446905
PubChem Substance
46507521
ChemSpider
394140
ZINC
ZINC000005185702
PDBe Ligand
BH7
PDB Entries
1lcz / 1lel

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 Solubility0.0693 mg/mLALOGPS
logP1.06ALOGPS
logP0.63Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.47Chemaxon
pKa (Strongest Basic)-1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area107.53 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity91.51 m3·mol-1Chemaxon
Polarizability38.6 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.513
Blood Brain Barrier+0.9041
Caco-2 permeable-0.7665
P-glycoprotein substrateSubstrate0.734
P-glycoprotein inhibitor INon-inhibitor0.9562
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.874
CYP450 2C9 substrateNon-substrate0.7832
CYP450 2D6 substrateNon-substrate0.7749
CYP450 3A4 substrateNon-substrate0.6773
CYP450 1A2 substrateNon-inhibitor0.8416
CYP450 2C9 inhibitorNon-inhibitor0.8964
CYP450 2D6 inhibitorNon-inhibitor0.9166
CYP450 2C19 inhibitorNon-inhibitor0.8406
CYP450 3A4 inhibitorNon-inhibitor0.9236
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9618
Ames testNon AMES toxic0.8232
CarcinogenicityNon-carcinogens0.953
BiodegradationReady biodegradable0.5
Rat acute toxicity2.1398 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9573
hERG inhibition (predictor II)Non-inhibitor0.8676
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00bc-0049000000-987823be7212ac19d049
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-0009000000-fe0172b0f17aec872cc0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0201-1298000000-4c55f7f95009abe2f0af
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-3169000000-d5f54cd3867f536b95dd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01rf-2593000000-82a8986257b18ff4636d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01dm-4396000000-fcafa8077b115a44f7ab
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.8093287
predicted
DarkChem Lite v0.1.0
[M-H]-182.30843
predicted
DeepCCS 1.0 (2019)
[M+H]+195.9250287
predicted
DarkChem Lite v0.1.0
[M+H]+185.21689
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.0403287
predicted
DarkChem Lite v0.1.0
[M+Na]+193.40233
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Streptavidin
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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