VRD

({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid

Created:	2019-07-25
Last modified:	2021-03-08

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3 entries where VRD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	16

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Chemical Component Summary
Name	({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid
Synonyms	Varespladib
Systematic Name (OpenEye OEToolkits)	2-[2-ethyl-3-oxamoyl-1-(phenylmethyl)indol-4-yl]oxyethanoic acid
Formula	C₂₁ H₂₀ N₂ O₅
Molecular Weight	380.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc2c(C(C(=O)N)=O)c1c(cccc1n2Cc3ccccc3)OCC(=O)O
SMILES	CACTVS	3.385	CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)O)C(=O)C(=O)N
Canonical SMILES	CACTVS	3.385	CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)O)C(=O)C(=O)N
InChI	InChI	1.03	InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
InChIKey	InChI	1.03	BHLXTPHDSZUFHR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB11909
Name	Varespladib
Groups	investigational
Description	Varespladib has been investigated for the treatment and prevention of Sickle Cell Disease, Vaso-occlusive Crisis, and Acute Coronary Syndrome.
Synonyms	Varespladib Varespladib Sodium
Categories	Acids, Acyclic Fatty Acids Fatty Acids, Volatile Heterocyclic Compounds, Fused-Ring Lipids Phospholipase A2 Inhibitors Phospholipases A, antagonists & inhibitors
CAS number	172732-68-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Phospholipase A2	MKLLVLAVLLTVAAADSGISPRAVWQFRKMIKCVIPGSDPFLEYNNYGCY...	unknown	other/unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682