compound 3 [PMID: 32636746]   Click here for help

GtoPdb Ligand ID: 11159

Synonyms: example 6 [WO2019101906]
Compound class: Synthetic organic
Comment: Compound 3 is a small molecule B2 receptor antagonist that was a precursor for the design and development of the first-in-class, Phase 1 clinical lead PHA-022121 (Pharvaris) [1]. PHA-022121 is being developed as an oral drug for treatment and prevention of acute hereditary angioedema (HAE) attacks.
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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 10
Topological polar surface area 91.16
Molecular weight 533.14
XLogP 4.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES FC(OCC(=O)N[C@H](c1cc(F)cc(c1COc1cccc2c1nc(C)cc2c1ncnn1C)Cl)C)F
Isomeric SMILES FC(OCC(=O)N[C@H](c1cc(F)cc(c1COc1cccc2c1nc(C)cc2c1ncnn1C)Cl)C)F
InChI InChI=1S/C25H23ClF3N5O3/c1-13-7-18(24-30-12-31-34(24)3)16-5-4-6-21(23(16)32-13)36-10-19-17(8-15(27)9-20(19)26)14(2)33-22(35)11-37-25(28)29/h4-9,12,14,25H,10-11H2,1-3H3,(H,33,35)/t14-/m0/s1
InChI Key ZTCLCSCHTACERP-AWEZNQCLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide
Synonyms Click here for help
example 6 [WO2019101906]
Database Links Click here for help
GtoPdb PubChem SID 434122219
PubChem CID 138634054
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