S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
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Identification
- Generic Name
- S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
- DrugBank Accession Number
- DB08586
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 484.544
Monoisotopic: 484.200823372 - Chemical Formula
- C19H37N2O8PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UActinorhodin polyketide synthase acyl carrier protein Not Available Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) - 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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Beta amino acids and derivatives
- Alternative Parents
- Monoalkyl phosphates / Fatty acyl thioesters / N-acyl amines / Monosaccharides / Thioesters / Secondary carboxylic acid amides / Secondary alcohols / Carbothioic S-esters / Sulfenyl compounds / Organopnictogen compounds show 4 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Beta amino acid or derivatives / Carbonyl group / Carbothioic s-ester / Carboxamide group / Fatty acyl / Fatty acyl thioester / Fatty amide show 18 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JIQRMRIKUIPMRV-QGZVFWFLSA-N
- InChI
- InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1
- IUPAC Name
- [(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphonic acid
- SMILES
- [H][C@@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCC)C(C)(C)COP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25220904
- PubChem Substance
- 99445057
- ChemSpider
- 25058007
- ZINC
- ZINC000053683241
- PDBe Ligand
- SXO
- PDB Entries
- 2kgc / 2kos
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 0.0396 mg/mL ALOGPS logP 1.46 ALOGPS logP 1.11 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 1.79 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 162.26 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 118.68 m3·mol-1 Chemaxon Polarizability 50.86 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6785 Blood Brain Barrier - 0.5868 Caco-2 permeable - 0.6484 P-glycoprotein substrate Substrate 0.6484 P-glycoprotein inhibitor I Non-inhibitor 0.5159 P-glycoprotein inhibitor II Non-inhibitor 0.8649 Renal organic cation transporter Non-inhibitor 0.9645 CYP450 2C9 substrate Non-substrate 0.7216 CYP450 2D6 substrate Non-substrate 0.7855 CYP450 3A4 substrate Non-substrate 0.542 CYP450 1A2 substrate Non-inhibitor 0.7971 CYP450 2C9 inhibitor Non-inhibitor 0.7793 CYP450 2D6 inhibitor Non-inhibitor 0.873 CYP450 2C19 inhibitor Non-inhibitor 0.6237 CYP450 3A4 inhibitor Non-inhibitor 0.5069 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8778 Ames test Non AMES toxic 0.6859 Carcinogenicity Non-carcinogens 0.728 Biodegradation Not ready biodegradable 0.8312 Rat acute toxicity 2.6078 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9903 hERG inhibition (predictor II) Non-inhibitor 0.7315
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0019800000-daf09906ea565d41e04c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00tr-1119500000-715ac06ac36ca3b36707 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2000900000-3b6c6c1ca30dcda8f4ca Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0560-8447900000-0ce7594a2affa637cc54 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-062c-3439000000-69cf6f3507ce0c7c4b4b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ta-9137000000-c38037dc412509f70523 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]- 203.36816 predictedDeepCCS 1.0 (2019) [M+H]+ 205.72617 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.46269 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Acyl carrier protein.
- Gene Name
- Not Available
- Uniprot ID
- Q02054
- Uniprot Name
- Actinorhodin polyketide synthase acyl carrier protein
- Molecular Weight
- 9248.115 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 21:33 / Updated at June 12, 2020 16:52