compound 17c [PMID: 25497965]   

GtoPdb Ligand ID: 8507

Compound class: Synthetic organic
Comment: Compound 17c is reported as a selective, non-peptide 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 10
Topological polar surface area 108.83
Molecular weight 493.18
XLogP 3.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(CC(=O)Oc1cccc(c1)CC(=O)N1CCNc2c(C1CC(=O)O)ccc(n2)C(F)(F)F)C
Isomeric SMILES CC(CC(=O)Oc1cccc(c1)CC(=O)N1CCNc2c([C@H]1CC(=O)O)ccc(n2)C(F)(F)F)C
InChI InChI=1S/C24H26F3N3O5/c1-14(2)10-22(34)35-16-5-3-4-15(11-16)12-20(31)30-9-8-28-23-17(18(30)13-21(32)33)6-7-19(29-23)24(25,26)27/h3-7,11,14,18H,8-10,12-13H2,1-2H3,(H,28,29)(H,32,33)/t18-/m1/s1
InChI Key CJLZUKCACMUYFP-GOSISDBHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[(5R)-4-(2-{3-[(3-methylbutanoyl)oxy]phenyl}acetyl)-8-(trifluoromethyl)-1H,2H,3H,4H,5H-pyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
Database Links
GtoPdb PubChem SID 252166715
PubChem CID 91827364
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