sebetralstat   Click here for help

GtoPdb Ligand ID: 11947

Synonyms: compound 14w [PMID: 36251573] | KVD-900 | KVD900
Compound class: Synthetic organic
Comment: Sebetralstat (KVD900) is an oral plasma kallikrein (KLKB1) inhibitor that is being developed by KalVista Pharmaceuticals as a therapeutic option that is intended for use early upon the onset of hereditary angioedema (HAE) attacks [2]. Its structure was revealed during the 'first disclosure' session at the ACS Spring 2022 meeting. Formal disclosure was in J. Med. Chem. in October 2022 [1], and this associated KVD900 with the INN sebetralstat.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 100.27
Molecular weight 491.52
XLogP 2.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCc1nn(cc1C(=O)NCc1nccc(c1F)OC)Cc1ccc(cc1)Cn1ccccc1=O
Isomeric SMILES COCc1nn(cc1C(=O)NCc1nccc(c1F)OC)Cc1ccc(cc1)Cn1ccccc1=O
InChI InChI=1S/C26H26FN5O4/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)
InChI Key KGMPDQIYDKKXRD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(3-fluoro-4-methoxypyridin-2-yl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxopyridin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
International Nonproprietary Names Click here for help
INN number INN
11529 sebetralstat
Synonyms Click here for help
compound 14w [PMID: 36251573] | KVD-900 | KVD900
Database Links Click here for help
CAS Registry No. 1933514-13-6 (source: WHO INN record)
GtoPdb PubChem SID 461663502
PubChem CID 121365142
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