Hadacidin - DrugBank

ID Pharmacology Interactions References Trials Economics Properties Spectra Taxonomy

Targets (3)

Identification

Name

Hadacidin

Accession Number

DB02109 (EXPT01711)

Type

Small Molecule

Groups

Experimental

Description

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

External IDs

NSC-521778 / NSC-72962

Product Ingredients

Not Available

Approved Prescription Products

Not Available

Approved Generic Prescription Products

Not Available

Approved Over the Counter Products

Not Available

Unapproved/Other Products

Not Available

International Brands

Not Available

Brand mixtures

Not Available

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

Structured Indications

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Target	Kind	Pharmacological action	Actions	Organism	UniProt ID
Adenylosuccinate synthetase	Protein	unknown	Not Available	Escherichia coli (strain K12)	P0A7D4	details
Adenylosuccinate synthetase isozyme 1	Protein	unknown	Not Available	Human	Q8N142	details
Adenylosuccinate synthetase	Protein	unknown	inhibitor	Plasmodium falciparum	Q9U8D3	details

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	Drug group
Acetyldigitoxin	Acetyldigitoxin may decrease the cardiotoxic activities of Hadacidin.	Approved
Bevacizumab	Bevacizumab may increase the cardiotoxic activities of Hadacidin.	Approved, Investigational
Cabazitaxel	The risk or severity of adverse effects can be increased when Cabazitaxel is combined with Hadacidin.	Approved
Cyclophosphamide	Cyclophosphamide may increase the cardiotoxic activities of Hadacidin.	Approved, Investigational
Deslanoside	Deslanoside may decrease the cardiotoxic activities of Hadacidin.	Approved
Digitoxin	Digitoxin may decrease the cardiotoxic activities of Hadacidin.	Approved
Digoxin	Digoxin may decrease the cardiotoxic activities of Hadacidin.	Approved
Docetaxel	The risk or severity of adverse effects can be increased when Docetaxel is combined with Hadacidin.	Approved, Investigational
Oleandrin	Anvirzel may decrease the cardiotoxic activities of Hadacidin.	Experimental
Ouabain	Ouabain may decrease the cardiotoxic activities of Hadacidin.	Approved
Paclitaxel	The risk or severity of adverse effects can be increased when Paclitaxel is combined with Hadacidin.	Approved, Vet Approved
Trastuzumab	Trastuzumab may increase the cardiotoxic activities of Hadacidin.	Approved, Investigational

Food Interactions

Not Available

References

Synthesis Reference

Not Available

General References

Not Available

External Links

Resource	Link
PubChem Compound	12717
PubChem Substance	46505891
ChemSpider	12194
BindingDB	50149248
ChEBI	43040
ChEMBL	CHEMBL331373
Therapeutic Targets Database	DNC000723
HET	HDA

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1CG0

FDA label

Not Available

MSDS

Not Available

Clinical Trials

Not Available

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

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available

Taxonomy

Description

This 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.

Kingdom

Chemical entities

Super Class

Organic compounds

Class

Organic acids and derivatives

Sub Class

Carboxylic acids and derivatives

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

Details

1. Adenylosuccinate 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

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 ]

Details

2. Adenylosuccinate synthetase isozyme 1

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

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 ]

Details

3. Adenylosuccinate synthetase

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 September 01, 2017 10:47

Structure for DB02109 (Hadacidin)

Targets

References

References

References