DS-3801b free base   Click here for help

GtoPdb Ligand ID: 11902

Synonyms: compound 12 [PMID: 35051575]
Compound class: Synthetic organic
Comment: DS-3801b (di-L-tartrate) is a non-macrolide motilin receptor (GPR38) agonist [1]. We show the structure of the parent compound 12. DS-3801b (Daiichi Sankyo) was selected as a clinical lead as a novel gastrointestinal prokinetic agent with potential to treat conditions such as gastroparesis and chronic constipation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 65.04
Molecular weight 465.3
XLogP 3.35
No. Lipinski's rules broken 0
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Canonical SMILES OCc1cccc(c1)O[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(c(c1)C)CN1CCN[C@H](C1)C)C
Isomeric SMILES C[C@H]1CN(Cc2ccc(cc2C)N(C)C(=O)[C@H]2CC[C@@H](CC2)Oc2cc(CO)ccc2)CCN1
InChI InChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23-,26-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 12 [PMID: 35051575]
Database Links Click here for help
Specialist databases
GPCRdb Ligand DS-3801b free base
Other databases
GtoPdb PubChem SID 461663457
PubChem CID 56960876
Search Google for chemical match using the InChIKey XCVUPJBVKKACQB-KJOQGJGQSA-N
Search Google for chemicals with the same backbone XCVUPJBVKKACQB
UniChem Compound Search for chemical match using the InChIKey XCVUPJBVKKACQB-KJOQGJGQSA-N
UniChem Connectivity Search for chemical match using the InChIKey XCVUPJBVKKACQB-KJOQGJGQSA-N