ZYBT1   Click here for help

GtoPdb Ligand ID: 11193

Synonyms: example 13 [WO2015132799A2]
Compound class: Synthetic organic
Comment: ZYBT1 is reported as a potent and irreversible Bruton's tyrosine kinase (BTK) inhibitor [1-2]. It is able to inhibit the ibrutinib-resistant BTKC481S mutant. ZYBT1 mediates anti-inflammatory activity in models of rheumatoid arthritis and has antiproliferative action against B-cell lymphoma xenograft tumours [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 131.92
Molecular weight 494.22
XLogP 3.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CC(=O)N1CC2C(C1)CC(C2)n1nc(c2c1ncnc2N)c1ccc(cc1)C(=O)Nc1ccccn1
Isomeric SMILES C=CC(=O)N1CC2C(C1)CC(C2)n1nc(c2c1ncnc2N)c1ccc(cc1)C(=O)Nc1ccccn1
InChI InChI=1S/C27H26N8O2/c1-2-22(36)34-13-18-11-20(12-19(18)14-34)35-26-23(25(28)30-15-31-26)24(33-35)16-6-8-17(9-7-16)27(37)32-21-5-3-4-10-29-21/h2-10,15,18-20H,1,11-14H2,(H2,28,30,31)(H,29,32,37)
InChI Key YMCOZPHXLROTBV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
Synonyms Click here for help
example 13 [WO2015132799A2]
Database Links Click here for help
GtoPdb PubChem SID 434122253
PubChem CID 118356682
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