compound 9f [PMID: 24412111]   Click here for help

GtoPdb Ligand ID: 8508

Compound class: Synthetic organic
Comment: Compound 9f is reported as a non-peptide, selective agonist of the bombesin BB3 receptor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 91.76
Molecular weight 479.2
XLogP 4.43
No. Lipinski's rules broken 0
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Canonical SMILES CC(CCOc1cccc(c1)CC(=O)N1CCNc2c(C1CC(=O)O)ccc(n2)C(F)(F)F)C
Isomeric SMILES CC(CCOc1cccc(c1)CC(=O)N1CCNc2c([C@H]1CC(=O)O)ccc(n2)C(F)(F)F)C
InChI InChI=1S/C24H28F3N3O4/c1-15(2)8-11-34-17-5-3-4-16(12-17)13-21(31)30-10-9-28-23-18(19(30)14-22(32)33)6-7-20(29-23)24(25,26)27/h3-7,12,15,19H,8-11,13-14H2,1-2H3,(H,28,29)(H,32,33)/t19-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(5R)-4-{2-[3-(3-methylbutoxy)phenyl]acetyl}-8-(trifluoromethyl)-1H,2H,3H,4H,5H-pyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 9f [PMID: 24412111]
Other databases
GtoPdb PubChem SID 252166716
PubChem CID 91827365
Search Google for chemical match using the InChIKey DFAPMGLBHDJMNX-LJQANCHMSA-N
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