General Information of the Compound
| Compound ID |
CP0955868
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| Compound Name |
(S)-4-(1-(5-Amino-4H-1,2,4-triazol-3-yl)piperidin-4-yl)-3-(4-chlorobenzyl)thiomorpholine-1,1-Dioxide
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| Structure |
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| Formula |
C18H25ClN6O2S
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| Molecular Weight |
424.958
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| Canonical SMILES |
Nc1n[nH]c(N2CCC(N3CCS(=O)(=O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
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| InChI |
InChI=1S/C18H25ClN6O2S/c19-14-3-1-13(2-4-14)11-16-12-28(26,27)10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1
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| InChIKey |
CCZUIJXVLDHFRC-INIZCTEOSA-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: PT01834, Acidic mammalian chitinase
Protein ID: PT04304, Acidic mammalian chitinase
Protein ID: PT04299, Chitotriosidase-1
Protein ID: PT04882, Chitotriosidase-1