General Information of the Compound
| Compound ID |
CP0385908
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| Compound Name |
2-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetic acid
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| Structure |
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| Formula |
C21H22N6O3S
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| Molecular Weight |
438.513
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| Canonical SMILES |
CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCN(CC(O)=O)Cc2c1C
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| InChI |
InChI=1S/C21H22N6O3S/c1-12(2)30-18-5-4-14(8-15(18)9-22)20-23-24-21(31-20)27-13(3)16-10-26(11-19(28)29)7-6-17(16)25-27/h4-5,8,12H,6-7,10-11H2,1-3H3,(H,28,29)
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| InChIKey |
ITNYJHLNNJEBJC-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