Identification
NameHadacidin
Accession NumberDB02109  (EXPT01711)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs NSC-521778 / NSC-72962
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIIBFO5P1010A
CAS numberNot Available
WeightAverage: 119.0761
Monoisotopic: 119.021857653
Chemical FormulaC3H5NO4
InChI KeyURJHVPKUWOUENU-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Adenylosuccinate synthetaseProteinunknownNot AvailableEscherichia coli (strain K12)P0A7D4 details
Adenylosuccinate synthetase isozyme 1ProteinunknownNot AvailableHumanQ8N142 details
Adenylosuccinate synthetaseProteinunknown
inhibitor
Plasmodium falciparumQ9U8D3 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Hadacidin.Approved
BevacizumabBevacizumab may increase the cardiotoxic activities of Hadacidin.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with Hadacidin.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of Hadacidin.Approved, Investigational
DeslanosideDeslanoside may decrease the cardiotoxic activities of Hadacidin.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of Hadacidin.Approved
DigoxinDigoxin may decrease the cardiotoxic activities of Hadacidin.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with Hadacidin.Approved, Investigational
OleandrinAnvirzel may decrease the cardiotoxic activities of Hadacidin.Experimental
OuabainOuabain may decrease the cardiotoxic activities of Hadacidin.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with Hadacidin.Approved, Vet Approved
TrastuzumabTrastuzumab may increase the cardiotoxic activities of Hadacidin.Approved, Investigational
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility50.0 mg/mLALOGPS
logP-0.97ALOGPS
logP-1.4ChemAxon
logS-0.38ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.84 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.72 m3·mol-1ChemAxon
Polarizability9.37 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5771
Blood Brain Barrier+0.8934
Caco-2 permeable-0.646
P-glycoprotein substrateNon-substrate0.8403
P-glycoprotein inhibitor INon-inhibitor0.9501
P-glycoprotein inhibitor IINon-inhibitor0.9516
Renal organic cation transporterNon-inhibitor0.967
CYP450 2C9 substrateNon-substrate0.8383
CYP450 2D6 substrateNon-substrate0.8458
CYP450 3A4 substrateNon-substrate0.6561
CYP450 1A2 substrateNon-inhibitor0.8667
CYP450 2C9 inhibitorNon-inhibitor0.9039
CYP450 2D6 inhibitorNon-inhibitor0.8979
CYP450 2C19 inhibitorNon-inhibitor0.8601
CYP450 3A4 inhibitorNon-inhibitor0.8812
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9794
Ames testNon AMES toxic0.6094
CarcinogenicityNon-carcinogens0.5905
BiodegradationNot ready biodegradable0.7694
Rat acute toxicity2.0039 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9899
hERG inhibition (predictor II)Non-inhibitor0.9557
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentN-formyl-alpha amino acids
Alternative ParentsN-hydroxyl-alpha-amino acids / Hydroxamic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
SubstituentsN-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 FrameworkAliphatic acyclic compounds
External Descriptorsmonocarboxylic 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
  1. 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 ]
  2. 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. Catalyzes the first committed step in the biosynthesis of AMP from IMP (By similarity).
Gene Name:
ADSSL1
Uniprot ID:
Q8N142
Uniprot Name:
Adenylosuccinate synthetase isozyme 1
Molecular Weight:
50208.16 Da
References
  1. 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 ]
  2. 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 ]
  3. 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
  1. 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 September 01, 2017 10:47