Details of the Drug

General Information of Drug (ID: DMW9MRO)

Drug Name

EGTA

Synonyms

EGTA; 67-42-5; Egtazic acid; Ethylenebis(oxyethylenenitrilo)tetraacetic acid; Gedta; Ebonta; 6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-; 1,2-Bis[2-[bis(carboxymethyl)amino]ethoxy]ethane; Ethylene Glycol Tetraacetic Acid; H4egta; Egtazic acid [USAN:INN]; Ethylene glycol bis(2-aminoethyl ether)-N,N,N',N'-tetraacetic acid; NSC 615010; Acide egtazique [INN-French]; Acido egtazico [INN-Spanish]; Acidum egtazicum [INN-Latin]; Ethylene glycol-bis(2-aminoethylether)-N,N,N',N'-tetraacetic acid; Ethylene glyc

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

380.35

Logarithm of the Partition Coefficient (xlogp)

-6.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C14H24N2O10
IUPAC Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
Canonical SMILES: C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI: InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey: DEFVIWRASFVYLL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6207
ChEBI ID: CHEBI:30740
CAS Number: 67-42-5
TTD ID: D0O5VI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sulfur mustard-stimulated protease (SMSP)	TTBLN9S	NOUNIPROTAC	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cyclic AMP-responsive element-binding protein 1 (CREB1)	OT1MDLA1	CREB1_HUMAN	Post-Translational Modifications	[2]
Insulin-like growth factor I (IGF1)	OTIIZR61	IGF1_HUMAN	Protein Interaction/Cellular Processes	[3]
Insulin-like growth factor II (IGF2)	OTJ4O6MW	IGF2_HUMAN	Protein Interaction/Cellular Processes	[3]
Nitric oxide synthase 1 (NOS1)	OT7M8XVG	NOS1_HUMAN	Gene/Protein Processing	[4]
Nitric oxide synthase 3 (NOS3)	OTLDT7NR	NOS3_HUMAN	Gene/Protein Processing	[5]
Phospholipase A2 (PLA2G1B)	OT1GG9FK	PA21B_HUMAN	Gene/Protein Processing	[6]
Serum paraoxonase/arylesterase 1 (PON1)	OTD0Z2XO	PON1_HUMAN	Gene/Protein Processing	[7]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Sulfur mustard-stimulated protease: a target for antivesicant drugs. J Appl Toxicol. 2002 Mar-Apr;22(2):139-40.
2	tBHQ-induced HO-1 expression is mediated by calcium through regulation of Nrf2 binding to enhancer and polymerase II to promoter region of HO-1. Chem Res Toxicol. 2011 May 16;24(5):670-6.
3	Insulin-like growth factors (IGF) I and II utilize different calcium signaling pathways in a primary human parathyroid cell culture model. World J Surg. 2006 Mar;30(3):333-45. doi: 10.1007/s00268-005-0339-8.
4	Involvement of the nitric oxide/protein kinase G pathway in polychlorinated biphenyl-induced cell death in SH-SY 5Y neuroblastoma cells. J Neurosci Res. 2006 Aug 15;84(3):692-7.
5	Mitochondrial-driven ubiquinone enhances extracellular calcium-dependent nitric oxide production and reduces glycochenodeoxycholic acid-induced cell death in hepatocytes. Chem Res Toxicol. 2009 Dec;22(12):1984-91.
6	Group IB secretory phospholipase A2 stimulates CXC chemokine ligand 8 production via ERK and NF-kappa B in human neutrophils. J Immunol. 2004 Nov 15;173(10):6433-9. doi: 10.4049/jimmunol.173.10.6433.
7	Esterase detoxication of acetylcholinesterase inhibitors using human liver samples in vitro. Toxicology. 2016 Apr 15;353-354:11-20.