(C8-S)-Hydantocidin 5'-phosphate
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Identification
- Generic Name
- (C8-S)-Hydantocidin 5'-phosphate
- DrugBank Accession Number
- DB04460
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 459.2998
Monoisotopic: 459.089024317 - Chemical Formula
- C13H22N3O13P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenylosuccinate synthetase 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MAXSFYCTFIBEAR-FUIMDIGMSA-N
- InChI
- InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7+,8+,9+,13-/m0/s1
- IUPAC Name
- (2S)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid
- SMILES
- [H]N1C(=O)N(CCC[C@H](N(O)CO)C(O)=O)C(=O)[C@]11O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289306
- PubChem Substance
- 46508804
- ChemSpider
- 4451299
- ZINC
- ZINC000033821508
- PDBe Ligand
- RPL
- PDB Entries
- 1qf5
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 10.0 mg/mL ALOGPS logP -2.2 ALOGPS logP -3.7 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 1.22 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 246.86 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 89.7 m3·mol-1 Chemaxon Polarizability 39.31 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9833 Blood Brain Barrier - 0.6016 Caco-2 permeable - 0.6762 P-glycoprotein substrate Substrate 0.6175 P-glycoprotein inhibitor I Non-inhibitor 0.6577 P-glycoprotein inhibitor II Non-inhibitor 0.9781 Renal organic cation transporter Non-inhibitor 0.9393 CYP450 2C9 substrate Non-substrate 0.8435 CYP450 2D6 substrate Non-substrate 0.8193 CYP450 3A4 substrate Non-substrate 0.5412 CYP450 1A2 substrate Non-inhibitor 0.8029 CYP450 2C9 inhibitor Non-inhibitor 0.8268 CYP450 2D6 inhibitor Non-inhibitor 0.8965 CYP450 2C19 inhibitor Non-inhibitor 0.7569 CYP450 3A4 inhibitor Non-inhibitor 0.623 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9781 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.862 Biodegradation Ready biodegradable 0.9484 Rat acute toxicity 2.5201 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8399 hERG inhibition (predictor II) Non-inhibitor 0.6271
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-0104900000-38e713f4e01da37d02e7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-2000900000-a5242874d0742cc2c9ca Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01ow-0119500000-6c98fd7f1d1787d16900 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03fs-4134900000-d23d2f0b1309af267d40 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-1498000000-37a2d1740c60304b4e04 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9121100000-f45486f7e32ce0024db8 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]- 179.85231 predictedDeepCCS 1.0 (2019) [M+H]+ 181.6772 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.28302 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAdenylosuccinate synthetase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
- Gene Name
- purA
- Uniprot ID
- P0A7D4
- Uniprot Name
- Adenylosuccinate synthetase
- Molecular Weight
- 47344.585 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52