compound 9g [PMID: 24412111]   

GtoPdb Ligand ID: 8509

Compound class: Synthetic organic
Comment: Compound 9g is reported as a non-peptide, selective agonist of the bombesin BB3 receptor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 104.65
Molecular weight 500.17
XLogP 3.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CC1N(CCNc2c1ccc(n2)C(F)(F)F)C(=O)Cc1cccc(c1)Oc1ccc(nc1)C
Isomeric SMILES OC(=O)C[C@H]1N(CCNc2c1ccc(n2)C(F)(F)F)C(=O)Cc1cccc(c1)Oc1ccc(nc1)C
InChI InChI=1S/C25H23F3N4O4/c1-15-5-6-18(14-30-15)36-17-4-2-3-16(11-17)12-22(33)32-10-9-29-24-19(20(32)13-23(34)35)7-8-21(31-24)25(26,27)28/h2-8,11,14,20H,9-10,12-13H2,1H3,(H,29,31)(H,34,35)/t20-/m1/s1
InChI Key PPSMYAUEJRADFE-HXUWFJFHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[(5R)-4-(2-{3-[(6-methylpyridin-3-yl)oxy]phenyl}acetyl)-8-(trifluoromethyl)-1H,2H,3H,4H,5H-pyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
Database Links
BindingDB Ligand 50447475
ChEMBL Ligand CHEMBL3115390
GtoPdb PubChem SID 252166717
PubChem CID 72944991
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