General Information of the Compound
| Compound ID |
CP0157955
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| Compound Name |
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(oxan-2-ylmethyl)piperidin-4-amine
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| Structure |
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| Formula |
C21H31ClN6O
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| Molecular Weight |
418.973
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| Canonical SMILES |
Nc1n[nH]c(n1)N1CCC(CC1)N(CCc1ccc(Cl)cc1)CC1CCCCO1
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| InChI |
InChI=1S/C21H31ClN6O/c22-17-6-4-16(5-7-17)8-11-28(15-19-3-1-2-14-29-19)18-9-12-27(13-10-18)21-24-20(23)25-26-21/h4-7,18-19H,1-3,8-15H2,(H3,23,24,25,26)
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| InChIKey |
SRBNCTZWNGFYDI-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: PT04304, Acidic mammalian chitinase
Protein ID: PT01834, Acidic mammalian chitinase
Protein ID: PT04882, Chitotriosidase-1
Protein ID: PT04299, Chitotriosidase-1