BC3

2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

Created:	2008-06-25
Last modified:	2020-06-05

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1 entries where BC3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	11

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Chemical Component Summary
Name	2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
Synonyms	peldesine,BCX-34
Systematic Name (OpenEye OEToolkits)	2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one
Formula	C₁₂ H₁₁ N₅ O
Molecular Weight	241.249
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c2c(N=C(N1)N)c(cn2)Cc3cccnc3
SMILES	CACTVS	3.341	NC1=Nc2c(Cc3cccnc3)c[nH]c2C(=O)N1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cnc1)Cc2c[nH]c3c2N=C(NC3=O)N
Canonical SMILES	CACTVS	3.341	NC1=Nc2c(Cc3cccnc3)c[nH]c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cnc1)Cc2c[nH]c3c2N=C(NC3=O)N
InChI	InChI	1.03	InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
InChIKey	InChI	1.03	DOHVAKFYAHLCJP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB02568
Name	Peldesine
Groups	investigational
Description	Peldesine is a potent inhibitor of human CCRF-CEM T-cell proliferation. It has undergone phase I trials for the treatment of Human Immunodeficiency Virus (HIV) infections.
Synonyms	Peldesine 2-Amino-3,5-dihydro-7-(3-pyridylmethyl)-4H-pyrrolo(3,2-d)pyrimidin-4-one
Categories	Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring N-Glycosyl Hydrolases, antagonists & inhibitors Purines Purinones Xanthine derivatives
CAS number	133432-71-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Purine nucleoside phosphorylase	MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDY...	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