GDC-0077   

GtoPdb Ligand ID: 9636

Synonyms: GDC0077 | inavolisib (proposed INN) | RG6114 | Ro7113755
Compound class: Synthetic organic
Comment: GDC-0077 is a potent and selective, orally available PI3K-p110α (PIK3CA) inhibitor, with potential antineoplastic activity. It is example 101 in patent US20170015678 (where it is named (S)-2-((2-((S)-4-(difluoromethyl)- 2-oxooxazolidin-3-yl)-5,6- dihydrobenzo[f]imidazo[1,2- d][1,4]oxazepin-9- yl)amino)propanamide) [1]. GDC-0077 is one of the agents in Genentech's oncology discovery pipeline.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 111.71
Molecular weight 407.14
XLogP 2.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=O)C(Nc1ccc2c(c1)OCCn1c2nc(c1)N1C(=O)OCC1C(F)F)C
Isomeric SMILES NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1c2nc(c1)N1C(=O)OC[C@H]1C(F)F)C
InChI InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1
InChI Key SGEUNORSOZVTOL-CABZTGNLSA-N
References
1. Braun M-G, Hanan E, Staben ST, Heald RA, Macleod C, Elliott R. (2017)
Benzoxazepin oxazolidinone compounds and methods of use.
Patent number: US20170015678. Assignee: Genentech, Inc.. Priority date: 02/07/2015. Publication date: 19/01/2017.