compound 25b [PMID: 22564207]   Click here for help

GtoPdb Ligand ID: 8139

Compound class: Synthetic organic
Comment: Compound 25b is a potent and selective, orally available inhibitor of anaplastic lymphoma receptor tyrosine kinase (ALK) [1].
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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 7
Topological polar surface area 114.63
Molecular weight 538.25
XLogP 2.64
No. Lipinski's rules broken 0
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Canonical SMILES COc1c(ccc2c1CCC(CC2)N1CCOCC1)Nc1ncc(c(n1)NC1C2C=CC(C1C(=O)N)C2)Cl
Isomeric SMILES COc1c(ccc2c1CC[C@H](CC2)N1CCOCC1)Nc1ncc(c(n1)N[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)N)C2)Cl
InChI InChI=1S/C28H35ClN6O3/c1-37-25-20-8-7-19(35-10-12-38-13-11-35)6-4-16(20)5-9-22(25)32-28-31-15-21(29)27(34-28)33-24-18-3-2-17(14-18)23(24)26(30)36/h2-3,5,9,15,17-19,23-24H,4,6-8,10-14H2,1H3,(H2,30,36)(H2,31,32,33,34)/t17-,18+,19+,23+,24-/m1/s1
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Molecular structure representations generated using Open Babel