General Information of the Compound
| Compound ID |
CP0882792
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| Compound Name |
(S)-4-(1-(5-Amino-4H-1,2,4-triazol-3-yl)piperidin-4-yl)-3-(4-chlorobenzyl)piperazin-2-one
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| Structure |
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| Formula |
C18H24ClN7O
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| Molecular Weight |
389.891
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| Canonical SMILES |
Nc1n[nH]c(N2CCC(N3CCNC(=O)[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
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| InChI |
InChI=1S/C18H24ClN7O/c19-13-3-1-12(2-4-13)11-15-16(27)21-7-10-26(15)14-5-8-25(9-6-14)18-22-17(20)23-24-18/h1-4,14-15H,5-11H2,(H,21,27)(H3,20,22,23,24)/t15-/m0/s1
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| InChIKey |
AYTRORKWARLPMC-HNNXBMFYSA-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