BDTX189

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Synonyms
Status
Molecule Category Free-form
UNII 6CE2107J4T

Structure

InChI Key HIBPKFXWOPYJPZ-UHFFFAOYSA-N
Smiles C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1
InChI
InChI=1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H29ClN6O4
Molecular Weight 561.04
AlogP 4.84
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 110.73
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 negative allosteric modulator NEGATIVE ALLOSTERIC MODULATOR ClinicalTrials Other Other

Target Conservation

Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648
Protein: Receptor protein-tyrosine kinase erbB-2
Description: Receptor tyrosine-protein kinase erbB-2
Organism : Homo sapiens
P04626 ENSG00000141736

Cross References

Resources Reference
ChEMBL CHEMBL4650279
FDA SRS 6CE2107J4T
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