1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^-PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDENE]AMINO}UNDECAN-2-ONE
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Identification
- Generic Name
- 1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^-PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDENE]AMINO}UNDECAN-2-ONE
- DrugBank Accession Number
- DB08364
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 416.4489
Monoisotopic: 416.20762331 - Chemical Formula
- C19H33N2O6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCAI-1 autoinducer synthase 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 methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Methylpyridines
- Direct Parent
- Methylpyridines
- Alternative Parents
- Hydroxypyridines / Heteroaromatic compounds / Shiff bases / Ketones / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aldimine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Imine / Ketone / Methylpyridine
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VERCTSZYCODNLU-DEDYPNTBSA-N
- InChI
- InChI=1S/C19H33N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23-26,28H,3-10,12,14H2,1-2H3/b20-13+
- IUPAC Name
- 1-[(E)-[(3-hydroxy-2-methyl-5-{[(trihydroxy-lambda5-phosphanyl)oxy]methyl}pyridin-4-yl)methylidene]amino]undecan-2-one
- SMILES
- CCCCCCCCCC(=O)C\N=C\C1=C(COP(O)(O)O)C=NC(C)=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937144
- PubChem Substance
- 99444835
- ChemSpider
- 25057666
- ZINC
- ZINC000053683108
- PDBe Ligand
- P89
- PDB Entries
- 2wka
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 0.0144 mg/mL ALOGPS logP 3.65 ALOGPS logP 2.49 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 8.4 Chemaxon pKa (Strongest Basic) 5.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 132.47 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 109.78 m3·mol-1 Chemaxon Polarizability 45.25 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 - 0.8009 Blood Brain Barrier + 0.5746 Caco-2 permeable - 0.6059 P-glycoprotein substrate Substrate 0.7238 P-glycoprotein inhibitor I Non-inhibitor 0.7365 P-glycoprotein inhibitor II Non-inhibitor 0.8889 Renal organic cation transporter Non-inhibitor 0.7156 CYP450 2C9 substrate Non-substrate 0.7435 CYP450 2D6 substrate Non-substrate 0.7535 CYP450 3A4 substrate Substrate 0.5055 CYP450 1A2 substrate Non-inhibitor 0.7726 CYP450 2C9 inhibitor Non-inhibitor 0.8067 CYP450 2D6 inhibitor Non-inhibitor 0.8411 CYP450 2C19 inhibitor Non-inhibitor 0.7284 CYP450 3A4 inhibitor Non-inhibitor 0.7203 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8354 Ames test Non AMES toxic 0.682 Carcinogenicity Non-carcinogens 0.8632 Biodegradation Not ready biodegradable 0.9952 Rat acute toxicity 2.5871 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7888 hERG inhibition (predictor II) Non-inhibitor 0.5805
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.2915 predictedDeepCCS 1.0 (2019) [M+H]+ 205.11119 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.92625 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCAI-1 autoinducer synthase
- Kind
- Protein
- Organism
- Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
- Pharmacological action
- Unknown
- General Function
- Transferase activity, transferring acyl groups
- Specific Function
- Required for the synthesis of the quorum-sensing autoinducer CAI-1 ((S)-3-hydroxytridecan-4-one) which probably functions as an intragenus signal.
- Gene Name
- cqsA
- Uniprot ID
- Q9KM65
- Uniprot Name
- CAI-1 autoinducer synthase
- Molecular Weight
- 43593.15 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 21:31 / Updated at June 12, 2020 16:52