naquotinib   Click here for help

GtoPdb Ligand ID: 9248

Synonyms: ASP8273
PDB Ligand
Compound class: Synthetic organic
Comment: ASP8273 is a third generation EGFR inhibitor, targeting T790M / L858R mutants. It is a structural match to example 54 in patent WO2013108754 [1].
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 120.16
Molecular weight 562.34
XLogP 2.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C=CC(=O)N1CCC(C1)Oc1nc(Nc2ccc(cc2)N2CCC(CC2)N2CCN(CC2)C)c(nc1CC)C(=O)N
Isomeric SMILES C=CC(=O)N1CC[C@H](C1)Oc1nc(Nc2ccc(cc2)N2CCC(CC2)N2CCN(CC2)C)c(nc1CC)C(=O)N
InChI 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
InChI Key QKDCLUARMDUUKN-XMMPIXPASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazine-2-carboxamide
International Nonproprietary Names Click here for help
INN number INN
10317 naquotinib
Synonyms Click here for help
ASP8273
Database Links Click here for help
BindingDB Ligand 170514
CAS Registry No. 1448232-80-1 (source: WHO INN record)
GtoPdb PubChem SID 315661323
PubChem CID 71667668
RCSB PDB Ligand 8RC
Search Google for chemical match using the InChIKey QKDCLUARMDUUKN-XMMPIXPASA-N
Search Google for chemicals with the same backbone QKDCLUARMDUUKN
Search PubMed clinical trials naquotinib
Search PubMed titles naquotinib
Search PubMed titles/abstracts naquotinib
Search UniChem for chemical match using the InChIKey QKDCLUARMDUUKN-XMMPIXPASA-N
Search UniChem for chemicals with the same backbone QKDCLUARMDUUKN