befotertinib   Click here for help

GtoPdb Ligand ID: 12951

Synonyms: compound 4 [WO2019218987A1] [2] | D-0316 | D0316 | Surmana®
Approved drug
befotertinib is an approved drug (China NMPA (2023))
Compound class: Synthetic organic
Comment: Befotertinib (D-0316) is an third generation epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor that was developed as a treatment for non-small cell lung cancer (NSCLC) [2].
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 84.8
Molecular weight 567.61
XLogP 3.32
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

✖
Canonical SMILES C=CC(=O)NC1=C(C=C(C(=C1)NC2=NC=CC(=N2)C3=CN(CC(F)(F)F)C4=C3C=CC=C4)OC)N(C)CCN(C)C
Isomeric SMILES CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)CC(F)(F)F)OC
InChI InChI=1S/C29H32F3N7O2/c1-6-27(40)34-22-15-23(26(41-5)16-25(22)38(4)14-13-37(2)3)36-28-33-12-11-21(35-28)20-17-39(18-29(30,31)32)24-10-8-7-9-19(20)24/h6-12,15-17H,1,13-14,18H2,2-5H3,(H,34,40)(H,33,35,36)
InChI Key USOCZVZOXKTJTI-UHFFFAOYSA-N
Bioactivity Comments
Befotertinib inhibits proliferation of NSCLC cells with IC50 values of 543 nM (WT EGFR) and 15.7 (EGFR with double mutant L858R/T790M) [3].
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
epidermal growth factor receptor Hs Inhibitor Inhibition - - - 3
⤷ [3]