(4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate
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Identification
- Generic Name
- (4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate
- DrugBank Accession Number
- DB03502
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 238.261
Monoisotopic: 238.062342258 - Chemical Formula
- C7H14N2O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAspartate-semialdehyde dehydrogenase Not Available Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZGWOKDWPXPPFGS-VAYJURFESA-N
- InChI
- InChI=1S/C7H14N2O5S/c8-3(6(11)12)1-5(10)15-2-4(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1
- IUPAC Name
- (2S,4R)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-4-hydroxybutanoic acid
- SMILES
- [H][C@](O)(C[C@]([H])(N)C(O)=O)SC[C@]([H])(N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49867129
- PubChem Substance
- 46505542
- ChemSpider
- 25057192
- ZINC
- ZINC000058632347
- PDBe Ligand
- HTI
- PDB Entries
- 1nwh / 1nx6 / 1pu2 / 1q2x / 2r00
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 24.1 mg/mL ALOGPS logP -4.1 ALOGPS logP -6.3 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 1.62 Chemaxon pKa (Strongest Basic) 9.29 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 146.87 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 52.38 m3·mol-1 Chemaxon Polarizability 22.41 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 - 0.5 Blood Brain Barrier - 0.7228 Caco-2 permeable - 0.7945 P-glycoprotein substrate Non-substrate 0.7037 P-glycoprotein inhibitor I Non-inhibitor 0.9714 P-glycoprotein inhibitor II Non-inhibitor 0.9967 Renal organic cation transporter Non-inhibitor 0.9653 CYP450 2C9 substrate Non-substrate 0.8209 CYP450 2D6 substrate Non-substrate 0.8339 CYP450 3A4 substrate Non-substrate 0.8014 CYP450 1A2 substrate Non-inhibitor 0.8886 CYP450 2C9 inhibitor Non-inhibitor 0.9258 CYP450 2D6 inhibitor Non-inhibitor 0.942 CYP450 2C19 inhibitor Non-inhibitor 0.9521 CYP450 3A4 inhibitor Non-inhibitor 0.8805 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9961 Ames test Non AMES toxic 0.6561 Carcinogenicity Non-carcinogens 0.885 Biodegradation Ready biodegradable 0.741 Rat acute toxicity 1.8043 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9933 hERG inhibition (predictor II) Non-inhibitor 0.9609
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01bc-4910000000-b79a2d9205cc32856559 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00xr-3920000000-f26f5435ce1805f3f4b9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-6900000000-bc3871b993fe34294d00 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-1900000000-7247431e8d6ab4507eae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9200000000-ca334389fa936c151017 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-d544fef2b4674074d8cc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fi0-9300000000-0753b51fb831369e11ad 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]- 147.19536 predictedDeepCCS 1.0 (2019) [M+H]+ 149.55344 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.47401 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAspartate-semialdehyde dehydrogenase
- Kind
- Protein
- Organism
- Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
- Pharmacological action
- Unknown
- General Function
- Nadp binding
- Specific Function
- Catalyzes the NADPH-dependent formation of L-aspartate-semialdehyde (L-ASA) by the reductive dephosphorylation of L-aspartyl-4-phosphate.
- Gene Name
- asd
- Uniprot ID
- P44801
- Uniprot Name
- Aspartate-semialdehyde dehydrogenase
- Molecular Weight
- 40538.52 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52