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).
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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 10
Topological polar surface area 123.16
Molecular weight 404.22
XLogP 1.73
No. Lipinski's rules broken 0
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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
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 19 [PMID: 35485642] | example 13 [WO2020157652] | PF-07104091 | PF07104091
Database Links Click here for help
BindingDB Ligand 498185
CAS Registry No. 2460249-19-6 (source: WHO INN record)
ChEMBL Ligand CHEMBL5201870
GtoPdb PubChem SID 441604897
PubChem CID 154616422
Search Google for chemical match using the InChIKey MTNBRBDFNSGQKB-GXTWGEPZSA-N
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UniChem Compound Search for chemical match using the InChIKey MTNBRBDFNSGQKB-GXTWGEPZSA-N
UniChem Connectivity Search for chemical match using the InChIKey MTNBRBDFNSGQKB-GXTWGEPZSA-N