DBPR112   Click here for help

GtoPdb Ligand ID: 12711

Synonyms: ABT-101 | ABT101 | compound 78 [PMID: 31560541] | DBPR-112
PDB Ligand
Compound class: Synthetic organic
Comment: DBPR112 (a.k.a. ABT-101) is an orally bioavailable, advanced inhibitor of the tyrosine kinase activity of epidermal growth factor receptors, EGFR and EGFR2 (HER2, ERBB2) [1]. It inhibits wild type and L858R/T790M double mutant EGFRs, and has demonstrated improved potency against EGFR and EGFR2 exon 20 insertion mutations compared to osimertinib. DBPR112 was designed for potential to treat advanced non-small cell lung cancer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 98.55
Molecular weight 533.62
XLogP 1.79
No. Lipinski's rules broken 1
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Canonical SMILES CN(C)C/C=C/C(=O)NC1=CC=CC(=C1)C2=C(C3=CC=CC=C3)OC4=C2C(=NC=N4)N[C@H](CO)C5=CC=CC=C5
Isomeric SMILES OC[C@H](C1=CC=CC=C1)NC2=NC=NC3=C2C(C4=CC=CC(NC(/C=C/CN(C)C)=O)=C4)=C(C5=CC=CC=C5)O3
InChI InChI=1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1
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 7.3 pIC50 - 1
pIC50 7.3 (IC50 4.8x10-8 M) [1]
Description: Enzymatic activity inhibition of EGFRL858R/T790M