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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyHadacidin
Identification
- Name
- Hadacidin
- Accession Number
- DB02109 (EXPT01711)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- External IDs
- NSC-521778 / NSC-72962
- Categories
- UNII
- BFO5P1010A
- CAS number
- Not Available
- Weight
- Average: 119.0761
Monoisotopic: 119.021857653 - Chemical Formula
- C3H5NO4
- InChI Key
- URJHVPKUWOUENU-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)
- IUPAC Name
- 2-(N-hydroxyformamido)acetic acid
- SMILES
- ON(CC(O)=O)C=O
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UAdenylosuccinate synthetase Not Available Escherichia coli (strain K12) UAdenylosuccinate synthetase isozyme 1 Not Available Humans UAdenylosuccinate synthetase inhibitorPlasmodium falciparum - 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- General References
- Not Available
- External Links
- PDB Entries
- 1cg0 / 1cg1 / 1cg3 / 1ch8 / 1cib / 1gim / 1gin / 1juy / 1kkb / 1kkf … show 6 more
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 50.0 mg/mL ALOGPS logP -0.97 ALOGPS logP -1.4 ChemAxon logS -0.38 ALOGPS pKa (Strongest Acidic) 3.28 ChemAxon pKa (Strongest Basic) -5.9 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 77.84 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 22.72 m3·mol-1 ChemAxon Polarizability 9.37 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 - 0.5771 Blood Brain Barrier + 0.8934 Caco-2 permeable - 0.646 P-glycoprotein substrate Non-substrate 0.8403 P-glycoprotein inhibitor I Non-inhibitor 0.9501 P-glycoprotein inhibitor II Non-inhibitor 0.9516 Renal organic cation transporter Non-inhibitor 0.967 CYP450 2C9 substrate Non-substrate 0.8383 CYP450 2D6 substrate Non-substrate 0.8458 CYP450 3A4 substrate Non-substrate 0.6561 CYP450 1A2 substrate Non-inhibitor 0.8667 CYP450 2C9 inhibitor Non-inhibitor 0.9039 CYP450 2D6 inhibitor Non-inhibitor 0.8979 CYP450 2C19 inhibitor Non-inhibitor 0.8601 CYP450 3A4 inhibitor Non-inhibitor 0.8812 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9794 Ames test Non AMES toxic 0.6094 Carcinogenicity Non-carcinogens 0.5905 Biodegradation Not ready biodegradable 0.7694 Rat acute toxicity 2.0039 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9899 hERG inhibition (predictor II) Non-inhibitor 0.9557
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as n-formyl-alpha amino acids. These are compounds containing an alpha amino acid which bears a formyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-formyl-alpha amino acids
- Alternative Parents
- N-hydroxyl-alpha-amino acids / Hydroxamic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- N-formyl-alpha-amino acid / N-hydroxyl-alpha-amino acid / Hydroxamic acid / Monocarboxylic acid or derivatives / Carboxylic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- monocarboxylic acid, N-hydroxy amino acid, aldehyde (CHEBI:43040)
Targets
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphate ion binding
- Specific Function
- Component of the purine nucleotide cycle (PNC), which interconverts IMP and AMP to regulate the nucleotide levels in various tissues, and which contributes to glycolysis and ammoniagenesis. Catalyz...
- Gene Name
- ADSSL1
- Uniprot ID
- Q8N142
- Uniprot Name
- Adenylosuccinate synthetase isozyme 1
- Molecular Weight
- 50208.16 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
- 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. [PubMed:10592235]
- Kind
- Protein
- Organism
- Plasmodium falciparum
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Metal ion binding
- Specific Function
- Plays an important role in the salvage pathway for purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP (By similarity).
- Gene Name
- Adss
- Uniprot ID
- Q9U8D3
- Uniprot Name
- Adenylosuccinate synthetase
- Molecular Weight
- 50064.525 Da
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352]
Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:12