inavolisib   Click here for help

GtoPdb Ligand ID: 9636

Synonyms: GDC-0077 | GDC0077 | RG6114 | Ro7113755
PDB Ligand
Compound class: Synthetic organic
Comment: Inavolisib (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. A preprint from May 2021 suggests that inavolisib's mechanism of action includes the ability to target oncogenic mutant PI3K-p110α for degradation, in addition to its enzyme inhibitory activity [2].
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11204 inavolisib
Synonyms Click here for help
GDC-0077 | GDC0077 | RG6114 | Ro7113755
Database Links Click here for help
GtoPdb PubChem SID 340590266
PubChem CID 124173720
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