S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE
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Identification
- Generic Name
- S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE
- DrugBank Accession Number
- DB08405
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 454.518
Monoisotopic: 454.190258686 - Chemical Formula
- C18H35N2O7PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcyl carrier protein Not Available Escherichia coli (strain K12) - 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
- Fatty acyl thioesters / N-acyl amines / Monosaccharides / Thioesters / Secondary carboxylic acid amides / Secondary alcohols / Carbothioic S-esters / Sulfenyl compounds / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Beta amino acid or derivatives / Carbonyl group / Carbothioic s-ester / Carboxamide group / Fatty acyl / Fatty acyl thioester / Fatty amide / Hydrocarbon derivative show 14 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
- IPSBILXXAVXCDA-INIZCTEOSA-N
- InChI
- InChI=1S/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1
- IUPAC Name
- [(3R)-3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphinic acid
- SMILES
- [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCC)C(C)(C)CO[P@]([H])(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937148
- PubChem Substance
- 99444876
- ChemSpider
- 25057801
- ZINC
- ZINC000053683133
- PDBe Ligand
- PM5
- PDB Entries
- 2fad
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 0.0584 mg/mL ALOGPS logP 1.4 ALOGPS logP 0.23 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 2.18 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 142.03 Å2 Chemaxon Rotatable Bond Count 17 Chemaxon Refractivity 112 m3·mol-1 Chemaxon Polarizability 47.9 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 + 0.5521 Blood Brain Barrier - 0.5579 Caco-2 permeable - 0.6474 P-glycoprotein substrate Substrate 0.607 P-glycoprotein inhibitor I Inhibitor 0.5255 P-glycoprotein inhibitor II Non-inhibitor 0.861 Renal organic cation transporter Non-inhibitor 0.9649 CYP450 2C9 substrate Non-substrate 0.7749 CYP450 2D6 substrate Non-substrate 0.7863 CYP450 3A4 substrate Non-substrate 0.5275 CYP450 1A2 substrate Non-inhibitor 0.7871 CYP450 2C9 inhibitor Non-inhibitor 0.7831 CYP450 2D6 inhibitor Non-inhibitor 0.8718 CYP450 2C19 inhibitor Non-inhibitor 0.6102 CYP450 3A4 inhibitor Inhibitor 0.5599 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8953 Ames test Non AMES toxic 0.6771 Carcinogenicity Non-carcinogens 0.672 Biodegradation Not ready biodegradable 0.9192 Rat acute toxicity 2.6393 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9867 hERG inhibition (predictor II) Non-inhibitor 0.7399
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0029100000-87dce0acd8d79ee27607 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-1c7713d7b766b5ca5f19 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ikl-9784800000-485bac717f7b1deadf63 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-0239000000-fbe31da81d5f8a87279c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01u3-9212000000-882884b59725a7b177a4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-4977000000-fe332edb7a0537c9916a 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]- 201.80965 predictedDeepCCS 1.0 (2019) [M+H]+ 204.16765 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.3528 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAcyl carrier protein
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Carrier of the growing fatty acid chain in fatty acid biosynthesis.
- Specific Function
- Acp phosphopantetheine attachment site binding involved in fatty acid biosynthetic process
- Gene Name
- acpP
- Uniprot ID
- P0A6A8
- Uniprot Name
- Acyl carrier protein
- Molecular Weight
- 8639.455 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