example 18 [WO2022013684]   Click here for help

GtoPdb Ligand ID: 12590

Compound class: Synthetic organic
Comment: This compound is claimed as a coronavirus' Mpro inhibitor in Pfizer's patent WO2022013684 [1].
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 11
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 187.79
Molecular weight 617.78
XLogP 0.88
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(C)(C)[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C4=NC5=C(C=CC=C5)S4)C2(C)C)NS(=O)(=O)C
Isomeric SMILES CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NS(=O)(=O)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C4=NC5=CC=CC=C5S4)C
InChI InChI=1S/C29H39N5O6S2/c1-28(2,3)23(33-42(6,39)40)27(38)34-14-16-20(29(16,4)5)21(34)25(37)31-18(13-15-11-12-30-24(15)36)22(35)26-32-17-9-7-8-10-19(17)41-26/h7-10,15-16,18,20-21,23,33H,11-14H2,1-6H3,(H,30,36)(H,31,37)/t15-,16-,18-,20-,21-,23+/m0/s1
InChI Key BLEQBWYJEGYQCM-TXWIUQIISA-N
References
1. Owen DR, Pettersson MY, Reese MR, Sammona MF, Tuttle JB, Yang Q. (2022)
Antiviral heteroaryl ketone derivatives.
Patent number: WO2022013684A1. Assignee: Pfizer Inc.. Priority date: 07/07/2021. Publication date: 20/01/2022.