NVP-CLR457   Click here for help

GtoPdb Ligand ID: 12119

Synonyms: compound 40 [PMID: 35500094]
PDB Ligand
Compound class: Synthetic organic
Comment: NVP-CLR457 is an orally bioavailable inhibitor of Class IA phosphoinositol-3-kinases (PI3Ks) [1]. Inhibitors of this type are being evaluated as an approach to cancer treatment that has predicted application over a broad range of tumour types.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 139.82
Molecular weight 455.15
XLogP 0.92
No. Lipinski's rules broken 1
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Canonical SMILES OC[C@H]1[C@@H](C)OC(=O)N1c1nc(nc(c1)c1cnc(nc1C(F)(F)F)N)N1CCOCC1
Isomeric SMILES Nc1ncc(c(n1)C(F)(F)F)c1nc(N2CCOCC2)nc(N2[C@@H](CO)[C@@H](C)OC2=O)c1
InChI InChI=1S/C18H20F3N7O4/c1-9-12(8-29)28(17(30)32-9)13-6-11(24-16(25-13)27-2-4-31-5-3-27)10-7-23-15(22)26-14(10)18(19,20)21/h6-7,9,12,29H,2-5,8H2,1H3,(H2,22,23,26)/t9-,12+/m1/s1
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Molecular structure representations generated using Open Babel