Details of the Drug

General Information of Drug (ID: DM10D85)

Drug Name
Edetic acid
Synonyms
Ethylenediaminetetraacetic acid; EDTA; 60-00-4; Edathamil; Versene; Titriplex; Havidote; EDTA acid; Sequestrol; Cheelox; Sequestric acid; Warkeelate acid; Gluma cleanser; Sequestrene aa; Komplexon ii; Versene acid; Tetrine acid; Quastal Special; Metaquest A; Trilon bw; Complexon II; Titriplex II; Hamp-ene acid; Cheelox BF acid; Trilon BS; Celon A; Questex 4H; Chelest 3A; Celon ATH; Chemcolox 340; Versenate; Acidum edeticum; Universne acid; Acido edetico; Acide edetique; Vinkeil 100; Dissolvine E; Nullapon B acid; Perma
Indication
Disease Entry ICD 11 Status REF
Hypercalcaemia 5B91.0 Approved [1]
Discovery agent N.A. Investigative [2]
Affected Organisms
Humans and other mammals
ATC Code
V03AB03: Edetic acid
V03AB: Antidotes
V03A: ALL OTHER THERAPEUTIC PRODUCTS
V03: ALL OTHER THERAPEUTIC PRODUCTS
V: VARIOUS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 292.24
Logarithm of the Partition Coefficient (xlogp) -5.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 10
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [3]
Elimination
95% of drug is excreted from urine in the unchanged form [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 20 - 60 minutes [4]
Metabolism
The drug is not metabolised []
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 66.033 micromolar/kg/day [5]
Water Solubility
The ability of drug to dissolve in water is measured as 91 mg/mL [3]
Chemical Identifiers
Formula
C10H16N2O8
IUPAC Name
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
Canonical SMILES
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKey
KCXVZYZYPLLWCC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6049
ChEBI ID
CHEMBL42191
CAS Number
60-00-4
UNII
9G34HU7RV0
DrugBank ID
DB00974
TTD ID
D00KEP
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Elegans Endoprotease bli-4 (Elegans bli-4) TT0VH8G BLI4_CAEEL Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Calcium/manganese antiporter SLC30A10 (SLC30A10) OTXM5JW4 ZNT10_HUMAN Gene/Protein Processing [6]
Metallothionein-3 (MT3) OTVCZ7HI MT3_HUMAN Post-Translational Modifications [7]
Neutrophil collagenase (MMP8) OTZXH19L MMP8_HUMAN Gene/Protein Processing [8]
Thioredoxin reductase 1, cytoplasmic OTPY3OKU TRXR1_HUMAN Gene/Protein Processing [9]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Experimental hypercalcaemia and whole blood clotting. J Clin Pathol. 1973 Aug;26(8):616-9.
2 Removal of the glycosylphosphatidylinositol anchor from PrP(Sc) by cathepsin D does not reduce prion infectivity. Biochem J. 2006 Apr 15;395(2):443-8.
3 BDDCS applied to over 900 drugs
4 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
6 Mutations in SLC30A10 cause parkinsonism and dystonia with hypermanganesemia, polycythemia, and chronic liver disease. Am J Hum Genet. 2012 Mar 9;90(3):467-77.
7 Protective effect of metallothionein-III on DNA damage in response to reactive oxygen species. Biochim Biophys Acta. 2002 Oct 10;1573(1):33-8. doi: 10.1016/s0304-4165(02)00325-2.
8 Treatment with human metalloproteinase-8 gene delivery ameliorates experimental rat liver cirrhosis. Gastroenterology. 2004 Apr;126(4):1122-33; discussion 949. doi: 10.1053/j.gastro.2003.12.045.
9 Characterization of alternative cytosolic forms and cellular targets of mouse mitochondrial thioredoxin reductase. J Biol Chem. 2006 Aug 11;281(32):22953-63.