compound 21 [PMID: 34855405]   Click here for help

GtoPdb Ligand ID: 11836

Compound class: Synthetic organic
Comment: Compound 21 is a small molecule apelin receptor agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 105.62
Molecular weight 550.19
XLogP 6.89
No. Lipinski's rules broken 1
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Canonical SMILES CCc1cccc(c1n1c(O)c(c(=O)nc1c1ccn(n1)C)C(=O)N1CC[C@H](C1)c1ncc(cc1F)Cl)CC
Isomeric SMILES CCc1cccc(CC)c1n1c(O)c(c(=O)nc1c1nn(cc1)C)C(=O)N1CC[C@@H](c2ncc(cc2F)Cl)C1
InChI InChI=1S/C28H28ClFN6O3/c1-4-16-7-6-8-17(5-2)24(16)36-25(21-10-11-34(3)33-21)32-26(37)22(28(36)39)27(38)35-12-9-18(15-35)23-20(30)13-19(29)14-31-23/h6-8,10-11,13-14,18,39H,4-5,9,12,15H2,1-3H3/t18-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 21 [PMID: 34855405]
Other databases
GtoPdb PubChem SID 461663392
PubChem CID 140930129
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