General Information of the Compound
| Compound ID |
CP0370214
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| Compound Name |
3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
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| Structure |
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| Formula |
C23H36ClN7
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| Molecular Weight |
446.043
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| Canonical SMILES |
CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C[C@@H]1C)C1CCN(CC1)c1n[nH]c(N)n1
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| InChI |
InChI=1S/C23H36ClN7/c1-16(2)13-30-15-21(12-18-4-6-19(24)7-5-18)31(14-17(30)3)20-8-10-29(11-9-20)23-26-22(25)27-28-23/h4-7,16-17,20-21H,8-15H2,1-3H3,(H3,25,26,27,28)/t17-,21-/m0/s1
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| InChIKey |
WHDYUSOWFWKVTD-UWJYYQICSA-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