8RC

6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazin e-2-carboxamide

Created:	2017-08-31
Last modified:	2024-09-27

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2 entries where 8RC is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	83
Chiral Atom Count	1
Bond Count	87
Aromatic Bond Count	12

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Chemical Component Summary
Name	6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazin e-2-carboxamide
Synonyms	Naquotinib
Systematic Name (OpenEye OEToolkits)	6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3~{R})-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazine-2-carboxamide
Formula	C₃₀ H₄₂ N₈ O₃
Molecular Weight	562.706
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCc1nc(C(N)=O)c(Nc2ccc(cc2)N3CCC(CC3)N4CCN(C)CC4)nc1O[CH]5CCN(C5)C(=O)C=C
SMILES	OpenEye OEToolkits	2.0.6	CCc1c(nc(c(n1)C(=O)N)Nc2ccc(cc2)N3CCC(CC3)N4CCN(CC4)C)OC5CCN(C5)C(=O)C=C
Canonical SMILES	CACTVS	3.385	CCc1nc(C(N)=O)c(Nc2ccc(cc2)N3CCC(CC3)N4CCN(C)CC4)nc1O[C@@H]5CCN(C5)C(=O)C=C
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCc1c(nc(c(n1)C(=O)N)Nc2ccc(cc2)N3CCC(CC3)N4CCN(CC4)C)O[C@@H]5CCN(C5)C(=O)C=C
InChI	InChI	1.03	InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1
InChIKey	InChI	1.03	QKDCLUARMDUUKN-XMMPIXPASA-N

Drug Info: DrugBank

DrugBank ID	DB12036
Name	Naquotinib
Groups	investigational
Description	Naquotinib has been used in trials studying the treatment of Solid Tumors, Non-small Cell Lung Cancer, Non-Small-Cell Lung Cancer (NSCLC), Epidermal Growth Factor Receptor Mutations, and Epidermal Growth Factor Receptor (EGFR) Mutations, among others.
Synonyms	Naquotinib Naquotinib Mesylate
Categories	Antineoplastic Agents Enzyme Inhibitors Protein Kinase Inhibitors
CAS number	1448232-80-1

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Epidermal growth factor receptor	MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLS...	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