LY3405105   Click here for help

GtoPdb Ligand ID: 11356

Compound class: Synthetic organic
Comment: LY3405105 is a clinical stage kinase inhibitor. It inhibits the activity of CDK7 and is being investigated for anti-tumour potential [2]. The chemical structure is one of those claimed in Eli Lilly's patent WO2019099298A1 [1]. The absolute stereochemistry of LY3405105 is unclear. Sava et al. (2020) present the structure without specified stereochemistry [2]. We show the (3S) enantiomer, which is Example 1 in the patent as this was the most potent CDK7 inhibitor, and it was the example that was tested for in vitro and in vivo anti-proliferative activity..
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 95.31
Molecular weight 497.31
XLogP 2.69
No. Lipinski's rules broken 0
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Canonical SMILES CN(C/C=C/C(=O)N1CC[C@@H](C1)OC(=O)N1CCC(CC1)Nc1cc(C)nc2n1ncc2C(C)C)C
Isomeric SMILES CN(C/C=C/C(=O)N1CC[C@@H](C1)OC(=O)N1CCC(CC1)Nc1cc(C)nc2n1ncc2C(C)C)C
InChI InChI=1S/C26H39N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h6-7,15-16,18,20-21,29H,8-14,17H2,1-5H3/b7-6+/t21-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl 4-{[5-methyl-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidine-1-carboxylate
Database Links Click here for help
GtoPdb PubChem SID 440816725
PubChem CID 138608760
Search Google for chemical match using the InChIKey GRDAHPJRLCTJNA-BXKJMJEDSA-N
Search Google for chemicals with the same backbone GRDAHPJRLCTJNA
UniChem Compound Search for chemical match using the InChIKey GRDAHPJRLCTJNA-BXKJMJEDSA-N
UniChem Connectivity Search for chemical match using the InChIKey GRDAHPJRLCTJNA-BXKJMJEDSA-N