XJX

Onalespib

Created:	2010-07-06
Last modified:	2020-06-05

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1 entries where XJX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	12

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Chemical Component Summary
Name	Onalespib
Synonyms	AT13387
Systematic Name (OpenEye OEToolkits)	[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
Formula	C₂₄ H₃₁ N₃ O₃
Molecular Weight	409.521
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2ccc(cc2C3)CN4CCN(CC4)C
SMILES	CACTVS	3.385	CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2
SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccc(cc3C2)CN4CCN(CC4)C
Canonical SMILES	CACTVS	3.385	CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccc(cc3C2)CN4CCN(CC4)C
InChI	InChI	1.03	InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
InChIKey	InChI	1.03	IFRGXKKQHBVPCQ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06306
Name	Onalespib
Groups	investigational
Synonyms	Onalespib
Indication	Investigated for use/treatment in cancer/tumors (unspecified).
Categories	Acids, Carbocyclic Amides Benzene Derivatives Benzoates Heterocyclic Compounds, Fused-Ring HSP90 Heat-Shock Proteins, antagonists & inhibitors
CAS number	912999-49-6

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