pomotrelvir   Click here for help

GtoPdb Ligand ID: 12958

Synonyms: PBI 0451 | PBI0451
Compound class: Synthetic organic
Comment: Pomotrelvir (PBI-0451; Pardes Biosciences) is an orally administered SARS-CoV-2 Mpro competitive inhibitor [1]. It exhibits antiviral activity against a range of known SARS-CoV-2 variants in vitro.
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 4
Rotatable bonds 10
Topological polar surface area 123.12
Molecular weight 455.94
XLogP 1.66
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C1=CC2=C(C(=C1)Cl)NC(=C2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCCNC4=O)C#N
Isomeric SMILES C1C[C@H](C(=O)NC1)C[C@@H](C#N)NC(=O)[C@H](CC2CC2)NC(=O)C3=CC4=C(N3)C(=CC=C4)Cl
InChI InChI=1S/C23H26ClN5O3/c24-17-5-1-3-14-11-19(28-20(14)17)23(32)29-18(9-13-6-7-13)22(31)27-16(12-25)10-15-4-2-8-26-21(15)30/h1,3,5,11,13,15-16,18,28H,2,4,6-10H2,(H,26,30)(H,27,31)(H,29,32)/t15-,16-,18-/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
12495 pomotrelvir
Synonyms Click here for help
PBI 0451 | PBI0451
Database Links Click here for help
BindingDB Ligand 509947
CAS Registry No. 2713437-86-4 (source: WHO INN record)
GtoPdb PubChem SID 485206079
PubChem CID 162396309
Search Google for chemical match using the InChIKey BNMFQWUHWYJTRI-BQFCYCMXSA-N
Search Google for chemicals with the same backbone BNMFQWUHWYJTRI
Search PubMed clinical trials pomotrelvir
Search PubMed titles pomotrelvir
Search PubMed titles/abstracts pomotrelvir
UniChem Compound Search for chemical match using the InChIKey BNMFQWUHWYJTRI-BQFCYCMXSA-N
UniChem Connectivity Search for chemical match using the InChIKey BNMFQWUHWYJTRI-BQFCYCMXSA-N