General Information of the Compound
| Compound ID |
CP0385906
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| Compound Name |
4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoic acid
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| Structure |
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| Formula |
C21H24ClN5O3S
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| Molecular Weight |
461.975
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| Canonical SMILES |
CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cc2CN(CCCC(O)=O)CCc2n1
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| InChI |
InChI=1S/C21H24ClN5O3S/c1-13(2)30-18-6-5-14(10-16(18)22)20-23-24-21(31-20)27-12-15-11-26(8-3-4-19(28)29)9-7-17(15)25-27/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,28,29)
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| InChIKey |
MBVCAMOXZVFSHW-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3