tagtociclib   Click here for help

GtoPdb Ligand ID: 11525

Synonyms: compound 19 [PMID: 35485642] | example 13 [WO2020157652] | PF-07104091 | PF07104091
Compound class: Synthetic organic
Comment: PF-07104091 is a novel, selective CDK2 inhibitor [2]. It is identical to the chemical structure for example 13 that is claimed in patent WO2020157652 [1], and it matches the structure for the INN tagtociclib (proposed INN list 129, August 2023).
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 123.16
Molecular weight 404.22
XLogP 1.73
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COCc1nn(c(c1)C(=O)Nc1n[nH]c(c1)[C@H]1CC[C@H](C1)OC(=O)NC(C)C)C
Isomeric SMILES COCc1nn(c(c1)C(=O)Nc1n[nH]c(c1)[C@H]1CC[C@H](C1)OC(=O)NC(C)C)C
InChI InChI=1S/C19H28N6O4/c1-11(2)20-19(27)29-14-6-5-12(7-14)15-9-17(23-22-15)21-18(26)16-8-13(10-28-4)24-25(16)3/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,20,27)(H2,21,22,23,26)/t12-,14+/m0/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel