compound 43 [PMID: 26751273]   

GtoPdb Ligand ID: 9492

Compound class: Synthetic organic
Comment: Compound 43 [PMID: 26751273] is an orally active tetrahydropyrazolopyridine sphingosine 1-phosphate receptor 3 (S1P3R)-sparing S1P1R agonist [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 121.09
Molecular weight 461.13
XLogP 4.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCN1CCc2c(C1)c(C)n(n2)c1nnc(s1)c1ccc(c(c1)Cl)OC(C)C
Isomeric SMILES OC(=O)CCN1CCc2c(C1)c(C)n(n2)c1nnc(s1)c1ccc(c(c1)Cl)OC(C)C
InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
InChI Key BGAJNPLDJJBRHK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
Database Links
GtoPdb PubChem SID 329968432
PubChem CID 49848557
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