RTI-13951-33   

GtoPdb Ligand ID: 10031

Compound class: Synthetic organic
Comment: RTI-13951-33 is a potent and selective GPR88 agonist that is suitable for in vivo investigations [1]. It is a derivative of compound 2 [PMID: 24793972]. No significant off-target activity of RTI-13951-33 across a range of 38 GPCRs, ion channels, and neurotransmitter transporters has been detected [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 77.68
Molecular weight 459.25
XLogP 3.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COCc1ccc(cc1)c1ccc(cc1)N(C(=O)C1CC1c1ccccn1)CC(C(OC)C)N
Isomeric SMILES COCc1ccc(cc1)c1ccc(cc1)N(C(=O)[C@@H]1C[C@H]1c1ccccn1)C[C@H]([C@H](OC)C)N
InChI InChI=1S/C28H33N3O3/c1-19(34-3)26(29)17-31(28(32)25-16-24(25)27-6-4-5-15-30-27)23-13-11-22(12-14-23)21-9-7-20(8-10-21)18-33-2/h4-15,19,24-26H,16-18,29H2,1-3H3/t19-,24-,25-,26-/m1/s1
InChI Key XCHHIKJEGXHKLQ-UJTWYAIMSA-N
Classification
Compound class Synthetic organic
Database Links
GtoPdb PubChem SID 375973219
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