S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate
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Identification
- Generic Name
- S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate
- DrugBank Accession Number
- DB08585
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 456.491
Monoisotopic: 456.169523244 - Chemical Formula
- C17H33N2O8PS
- 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
- KGMBPSVUBJAAEN-OAHLLOKOSA-N
- InChI
- InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1
- IUPAC Name
- [(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphonic acid
- SMILES
- [H][C@@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCC)C(C)(C)COP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25220903
- PubChem Substance
- 99445056
- ChemSpider
- 25060886
- ZINC
- ZINC000053683237
- PDBe Ligand
- SXH
- PDB Entries
- 2kga / 2koo
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 0.22 mg/mL ALOGPS logP 0.52 ALOGPS logP 0.22 Chemaxon logS -3.3 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 16 Chemaxon Refractivity 109.48 m3·mol-1 Chemaxon Polarizability 46.64 Å3 Chemaxon Number of Rings 0 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 - 0.6785 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 splash10-0a4i-0208900000-99df5ca89307890f8d2a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2000900000-af323edff10969cfe31c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-06us-9743300000-e4600d8ad73dfa2351a8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4u-2529300000-33dd9edf3aedb14a49bb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-07eb-9337000000-f0ea211958265a1d0363 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-8529000000-67480d089a286faaea97 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]- 194.68697 predictedDeepCCS 1.0 (2019) [M+H]+ 197.04497 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.41661 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