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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
ABT-101 | ABT101 | compound 78 [PMID: 31560541] | DBPR-112
Database Links Click here for help
BindingDB Ligand 50530623
CAS Registry No. 1226549-49-0 (source: PubChem)
ChEMBL Ligand CHEMBL4521381
GtoPdb PubChem SID 483123259
PubChem CID 46212971
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