NAQUOTINIB

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Synonyms
Status
Molecule Category Free-form
UNII 47DD4548PB

Structure

InChI Key QKDCLUARMDUUKN-XMMPIXPASA-N
Smiles C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H42N8O3
Molecular Weight 562.72
AlogP 2.26
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 120.16
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 8-230 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 8-230 - - -

Target Conservation

Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648

Cross References

Resources Reference
ChEMBL CHEMBL3663929
DrugBank DB12036
FDA SRS 47DD4548PB
Guide to Pharmacology 9248
PDB 8RC
SureChEMBL SCHEMBL16196078
ZINC ZINC000205341959
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