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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyHadacidin
Identification
- Name
- Hadacidin
- Accession Number
- DB02109 (EXPT01711)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for Hadacidin (DB02109)
- 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 Human 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
- Drug Interactions
Drug Interaction Acetyldigitoxin Acetyldigitoxin may decrease the cardiotoxic activities of Hadacidin. Acetyldigoxin Acetyldigoxin may decrease the cardiotoxic activities of Hadacidin. Ancestim The risk or severity of cytotoxicity can be increased when Ancestim is combined with Hadacidin. Cabazitaxel The risk or severity of adverse effects can be increased when Cabazitaxel is combined with Hadacidin. Cymarin Cymarin may decrease the cardiotoxic activities of Hadacidin. Deslanoside Deslanoside may decrease the cardiotoxic activities of Hadacidin. Digitoxin Digitoxin may decrease the cardiotoxic activities of Hadacidin. Docetaxel The risk or severity of adverse effects can be increased when Docetaxel is combined with Hadacidin. Gitoformate Gitoformate may decrease the cardiotoxic activities of Hadacidin. Lanatoside C Lanatoside C may decrease the cardiotoxic activities of Hadacidin. - Food Interactions
- Not Available
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
- Human
- 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 August 02, 2018 04:46