CMF-019   

GtoPdb Ligand ID: 9448

Compound class: Synthetic organic
Comment: Biased small molecule agonist at the apelin receptor. For in vivo studies the potassium salt of the compound was used [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 112.46
Molecular weight 455.22
XLogP 4.89
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCC(n1c(Cc2cccs2)nc2c1ccc(c2)C(=O)NC(CC(=O)O)CC(C)C)CC
Isomeric SMILES CCC(n1c(Cc2cccs2)nc2c1ccc(c2)C(=O)N[C@H](CC(=O)O)CC(C)C)CC
InChI InChI=1S/C25H33N3O3S/c1-5-19(6-2)28-22-10-9-17(25(31)26-18(12-16(3)4)14-24(29)30)13-21(22)27-23(28)15-20-8-7-11-32-20/h7-11,13,16,18-19H,5-6,12,14-15H2,1-4H3,(H,26,31)(H,29,30)/t18-/m0/s1
InChI Key VCQKKZXFASLXAH-SFHVURJKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
Database Links
GtoPdb PubChem SID 329968388
PubChem CID 73442763
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