GDC-0339   Click here for help

GtoPdb Ligand ID: 12708

Synonyms: compound 16 [PMID: 30715878] | GDC0339
PDB Ligand
Compound class: Synthetic organic
Comment: GDC-0339 is an orally bioavailable pan-PIM kinase inhibitor, that was developed for potential to treat multiple myeloma [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 5
Topological polar surface area 137.64
Molecular weight 465.5
XLogP 2
No. Lipinski's rules broken 0
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Canonical SMILES CN1C(=C(C=N1)NC(=O)C2=C(N)SC(=N2)C3=C(C=CC=C3F)F)N4CC[C@H]([C@@H](CC4)N)F
Isomeric SMILES NC1=C(C(NC2=C(N3CC[C@@H](F)[C@H](N)CC3)N(N=C2)C)=O)N=C(C4=C(F)C=CC=C4F)S1
InChI InChI=1S/C20H22F3N7OS/c1-29-20(30-7-5-10(21)13(24)6-8-30)14(9-26-29)27-18(31)16-17(25)32-19(28-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,13H,5-8,24-25H2,1H3,(H,27,31)/t10-,13-/m1/s1
1. Wang X, Blackaby W, Allen V, Chan GKY, Chang JH, Chiang PC, Diène C, Drummond J, Do S, Fan E et al.. (2019)
Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma.
J Med Chem, 62 (4): 2140-2153. [PMID:30715878]