compound 2c [PMID: 24900538]   Click here for help

GtoPdb Ligand ID: 8138

Compound class: Synthetic organic
Comment: Compound 2c is one of the analogues identified by a medicinal chemistry approach to identify neurotrophic tyrosine kinase, receptor, type 1 (TrkA) inhibitors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 93.02
Molecular weight 381.17
XLogP 4.66
No. Lipinski's rules broken 0
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Canonical SMILES CC(Oc1[nH]nc(c1)n1cnc2c1nc(cc2)NC(c1ccc(cn1)F)C)C
Isomeric SMILES CC(Oc1[nH]nc(c1)n1cnc2c1nc(cc2)N[C@H](c1ccc(cn1)F)C)C
InChI InChI=1S/C19H20FN7O/c1-11(2)28-18-8-17(25-26-18)27-10-22-15-6-7-16(24-19(15)27)23-12(3)14-5-4-13(20)9-21-14/h4-12H,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
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Molecular structure representations generated using Open Babel