General Information of the Compound
| Compound ID |
CP0487578
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| Compound Name |
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(3-chloropyridin-4-yl)methyl]piperidin-4-amine
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| Structure |
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| Formula |
C21H25Cl2N7
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| Molecular Weight |
446.386
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| Canonical SMILES |
Nc1nc(n[nH]1)N1CCC(CC1)N(CCc1ccc(Cl)cc1)Cc1ccncc1Cl
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| InChI |
InChI=1S/C21H25Cl2N7/c22-17-3-1-15(2-4-17)6-10-30(14-16-5-9-25-13-19(16)23)18-7-11-29(12-8-18)21-26-20(24)27-28-21/h1-5,9,13,18H,6-8,10-12,14H2,(H3,24,26,27,28)
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| InChIKey |
ANYIBKZROMWRSD-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: PT01834, Acidic mammalian chitinase
Protein ID: PT04882, Chitotriosidase-1