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

2D diagram of 8RC

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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 Mesylate Naquotinib
Categories	Antineoplastic Agents Enzyme Inhibitors Protein Kinase Inhibitors
CAS number	1448232-80-1

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3663929
PubChem	71667668
ChEMBL	CHEMBL3663929

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.