94M

6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine

Created:	2010-07-30
Last modified:	2022-09-28

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5 entries where 94M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	16

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Chemical Component Summary
Name	6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
Synonyms	BIIB021
Systematic Name (OpenEye OEToolkits)	6-chloro-9-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]purin-2-amine
Formula	C₁₄ H₁₅ Cl N₆ O
Molecular Weight	318.762
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3nc(nc1c3ncn1Cc2ncc(c(OC)c2C)C)N
SMILES	CACTVS	3.370	COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
SMILES	OpenEye OEToolkits	1.7.0	Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N
Canonical SMILES	CACTVS	3.370	COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N
InChI	InChI	1.03	InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKey	InChI	1.03	QULDDKSCVCJTPV-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12359
Name	BIIB021
Groups	investigational
Description	BIIB021 has been investigated for the treatment of Tumors and Lymphoma.
Synonyms	BIIB021 Biib021 Mesylate
Categories	Heterocyclic Compounds, Fused-Ring HSP90 Heat-Shock Proteins, antagonists & inhibitors Purines
CAS number	848695-25-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Heat shock protein HSP 90-alpha	MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELIS...	unknown	inhibitor

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