K21

4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE

Created:	1999-07-08
Last modified:	2020-06-05

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1 entries where K21 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE
Synonyms	K201
Systematic Name (OpenEye OEToolkits)	1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-[4-(phenylmethyl)piperidin-1-yl]propan-1-one
Formula	C₂₅ H₃₂ N₂ O₂ S
Molecular Weight	424.599
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1Cc2c(SCC1)ccc(OC)c2)CCN4CCC(Cc3ccccc3)CC4
SMILES	CACTVS	3.341	COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(CC3)Cc4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc2c(c1)CN(CCS2)C(=O)CCN3CCC(CC3)Cc4ccccc4
Canonical SMILES	CACTVS	3.341	COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(CC3)Cc4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1ccc2c(c1)CN(CCS2)C(=O)CCN3CCC(CC3)Cc4ccccc4
InChI	InChI	1.03	InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
InChIKey	InChI	1.03	KCWGETCFOVJEPI-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB02929
Name	K201 free base
Groups	experimental investigational
Synonyms	K201 free base
CAS number	145903-06-6

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Annexin A5	MAQVLRGTVTDFPGFDERADAETLRKAMKGLGTDEESILTLLTSRSNAQR...	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