General Information of the Compound
| Compound ID |
CP0258485
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| Compound Name |
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]piperidin-4-amine
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| Structure |
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| Formula |
C22H26Cl2N6
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| Molecular Weight |
445.398
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| Canonical SMILES |
Nc1nc(n[nH]1)N1CCC(CC1)N(CCc1ccc(Cl)cc1)Cc1cccc(Cl)c1
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| InChI |
InChI=1S/C22H26Cl2N6/c23-18-6-4-16(5-7-18)8-11-30(15-17-2-1-3-19(24)14-17)20-9-12-29(13-10-20)22-26-21(25)27-28-22/h1-7,14,20H,8-13,15H2,(H3,25,26,27,28)
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| InChIKey |
VFNPFRJQILTIIZ-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