FE1

METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE

Created:	2006-03-27
Last modified:	2020-06-05

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2 entries where FE1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	17

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Chemical Component Summary
Name	METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE
Synonyms	903R
Systematic Name (OpenEye OEToolkits)	methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylpiperidine-4-carboxylate
Formula	C₂₂ H₂₆ N₈ O₃
Molecular Weight	450.494
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c3ccc(N(Cc1nc2c(nc1)nc(nc2N)N)C)cc3)N4CCC(C(=O)OC)CC4
SMILES	CACTVS	3.341	COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(C)Cc3cnc4nc(N)nc(N)c4n3
SMILES	OpenEye OEToolkits	1.5.0	CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC
Canonical SMILES	CACTVS	3.341	COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(C)Cc3cnc4nc(N)nc(N)c4n3
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC
InChI	InChI	1.03	InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
InChIKey	InChI	1.03	UKCFUFHREWUXJJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07765
Name	METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE
Groups	experimental
Synonyms	METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Putative dehydrogenase/reductase SDR family member 4-like 2	MHKARLRGHCARAGKSVRLASSGMTRRDPLTNKVALVTASTDWIGFAVAQ...	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