3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione
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Identification
- Generic Name
- 3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione
- DrugBank Accession Number
- DB03077
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 300.3508
Monoisotopic: 300.168521888 - Chemical Formula
- C14H24N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCholera enterotoxin B subunit Not Available Vibrio cholerae UCholera enterotoxin subunit B Not Available Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) - 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 secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Secondary alkylarylamines
- Alternative Parents
- Vinylogous amides / Cyclic ketones / Dialkyl ethers / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Cyclic ketone / Dialkyl ether / Ether / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary amine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZUVPNXOKAPTNLU-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3
- IUPAC Name
- 3-amino-4-(5,8,11-trioxa-1-azatetradecan-1-yl)cyclobut-3-ene-1,2-dione
- SMILES
- CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4476954
- PubChem Substance
- 46507819
- ChemSpider
- 3675099
- ZINC
- ZINC000100032834
- PDBe Ligand
- LNQ
- PDB Entries
- 1llr
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 0.71 mg/mL ALOGPS logP 0.79 ALOGPS logP -0.28 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 16.35 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 99.88 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 80.15 m3·mol-1 Chemaxon Polarizability 34.48 Å3 Chemaxon Number of Rings 1 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 + 0.9642 Blood Brain Barrier - 0.9267 Caco-2 permeable - 0.6467 P-glycoprotein substrate Substrate 0.8801 P-glycoprotein inhibitor I Inhibitor 0.6981 P-glycoprotein inhibitor II Non-inhibitor 0.8086 Renal organic cation transporter Non-inhibitor 0.8824 CYP450 2C9 substrate Non-substrate 0.8941 CYP450 2D6 substrate Non-substrate 0.7532 CYP450 3A4 substrate Non-substrate 0.5386 CYP450 1A2 substrate Non-inhibitor 0.7341 CYP450 2C9 inhibitor Non-inhibitor 0.8839 CYP450 2D6 inhibitor Non-inhibitor 0.8557 CYP450 2C19 inhibitor Non-inhibitor 0.8219 CYP450 3A4 inhibitor Non-inhibitor 0.9448 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9808 Ames test Non AMES toxic 0.7216 Carcinogenicity Non-carcinogens 0.8914 Biodegradation Ready biodegradable 0.7167 Rat acute toxicity 2.3817 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7307 hERG inhibition (predictor II) Non-inhibitor 0.6813
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00ur-5920000000-d4066807c51310aa0b06 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-4986000000-f0219300990a26ec0eaf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-06rb-3490000000-4419ef3f329763867ab4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-5930000000-b0035e9e66663f8516b5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-5980000000-ddd2de5eb351207a7061 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9440000000-4f82a60aa0df547bf0ba Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-9480000000-ddf985f72a66e9adb75c 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]- 169.02351 predictedDeepCCS 1.0 (2019) [M+H]+ 172.38396 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.87569 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCholera enterotoxin B subunit
- Kind
- Protein
- Organism
- Vibrio cholerae
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- ctxB
- Uniprot ID
- Q57193
- Uniprot Name
- Cholera enterotoxin B subunit
- Molecular Weight
- 13918.975 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]
2. DetailsCholera enterotoxin subunit B
- Kind
- Protein
- Organism
- Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
- Pharmacological action
- Unknown
- General Function
- Host cell surface binding
- Specific Function
- The B subunit pentameric ring directs the A subunit to its target by binding to the GM1 gangliosides present on the surface of the intestinal epithelial cells. It can bind five GM1 gangliosides. It...
- Gene Name
- ctxB
- Uniprot ID
- P01556
- Uniprot Name
- Cholera enterotoxin subunit B
- Molecular Weight
- 13957.055 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52