KVR

4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid

Created:	2022-02-16
Last modified:	2022-05-18

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6 entries where KVR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	12

2D diagram of KVR

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Chemical Component Summary
Name	4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[(7-methoxy-3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)methyl]benzoic acid
Formula	C₁₈ H₁₉ N O₃ S
Molecular Weight	329.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)CN1Cc2cc(ccc2SCC1)OC
SMILES	CACTVS	3.385	COc1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)CN(CCS2)Cc3ccc(cc3)C(=O)O
Canonical SMILES	CACTVS	3.385	COc1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)CN(CCS2)Cc3ccc(cc3)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)
InChIKey	InChI	1.03	JIGDAUOKKYKRKO-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB16944
Name	ARM-210
Groups	investigational
Synonyms	ARM-210 hemifumarate Rycal dmd Benzoic acid, 4-((2,3-dihydro-7-methoxy-1,4-benzothiazepin-4(5h)-yl)methyl)- ARM-210 4-((7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5h)-yl)methyl)benzoic acid
CAS number	1467605-57-7

Related Resource References

Resource Name	Reference
PubChem	71761628
ChEMBL	CHEMBL4594418

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