TX1-85-1   

GtoPdb Ligand ID: 9241

Synonyms: TX-85-1
Compound class: Synthetic organic
Comment: TX1-85-1 is reported as a selective, irreversible ERBB3 (HER3) ligand [1-2]. The ligand binds covalently to Cys721 located in the enzyme's ATP-binding site, a position unique to ERBB3, compared to all other kinases. It was tested in preclinical studies.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 131.5
Molecular weight 580.29
XLogP 3.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C=CC(=O)Nc1cc(ccc1Oc1ccccc1)c1nn(c2c1c(N)ncn2)C1CCC(CC1)N1CCN(CC1)C(=O)C
Isomeric SMILES C=CC(=O)Nc1cc(ccc1Oc1ccccc1)c1nn(c2c1c(N)ncn2)C1CCC(CC1)N1CCN(CC1)C(=O)C
InChI InChI=1S/C32H36N8O3/c1-3-28(42)36-26-19-22(9-14-27(26)43-25-7-5-4-6-8-25)30-29-31(33)34-20-35-32(29)40(37-30)24-12-10-23(11-13-24)39-17-15-38(16-18-39)21(2)41/h3-9,14,19-20,23-24H,1,10-13,15-18H2,2H3,(H,36,42)(H2,33,34,35)
InChI Key FYICDSWKKFSYOM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[5-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
Synonyms
TX-85-1
Database Links
GtoPdb PubChem SID 315661316
PubChem CID 78243752
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