M03

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

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

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1 entries where M03 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	16

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Chemical Component Summary
Name	1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
Systematic Name (OpenEye OEToolkits)	[4-(4-chlorophenyl)-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]methanamine
Formula	C₁₈ H₂₀ Cl N₅
Molecular Weight	341.838
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)C4(CCN(c2ncnc3c2ccn3)CC4)CN
SMILES	CACTVS	3.341	NCC1(CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
Canonical SMILES	CACTVS	3.341	NCC1(CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
InChI	InChI	1.03	InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)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)
InChIKey	InChI	1.03	QOZMRRGNAZNWDN-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	DB08148
Name	1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
Groups	experimental
Synonyms	1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

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