M05

4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium

Created:	2008-02-08
Last modified:	2011-06-04

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3 entries where M05 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	16

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Chemical Component Summary
Name	4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
Systematic Name (OpenEye OEToolkits)	[4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]azanium
Formula	C₁₈ H₂₁ Cl N₅
Molecular Weight	342.846
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[NH3+]
SMILES	CACTVS	3.341	[NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl
Canonical SMILES	CACTVS	3.341	[NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl
InChI	InChI	1.03	InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1
InChIKey	InChI	1.03	RZIDZIGAXXNODG-UHFFFAOYSA-O

Drug Info: DrugBank

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

DrugBank ID	DB08150
Name	4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
Groups	experimental
Synonyms	4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium

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
cAMP-dependent protein kinase catalytic subunit alpha	MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTL...	unknown
cAMP-dependent protein kinase inhibitor alpha	MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKT...	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