General Information of the Compound
| Compound ID |
CP0452404
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| Compound Name |
5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
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| Structure |
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| Formula |
C19H20N6OS
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| Molecular Weight |
380.477
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| Canonical SMILES |
CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CNCCc2c1C
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| InChI |
InChI=1S/C19H20N6OS/c1-11(2)26-17-5-4-13(8-14(17)9-20)18-22-23-19(27-18)25-12(3)15-6-7-21-10-16(15)24-25/h4-5,8,11,21H,6-7,10H2,1-3H3
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| InChIKey |
ZKMSUMAVYUJHED-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