General Information of the Compound
| Compound ID |
CP0719097
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| Compound Name |
2-((2R,5S)-4-(1-(5-Amino-4H-1,2,4-triazol-3-yl)piperidin-4-yl)-5-(4-chlorobenzyl)morpholin-2-yl)propan-2-ol
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| Structure |
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| Formula |
C21H31ClN6O2
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| Molecular Weight |
434.972
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| Canonical SMILES |
CC(C)(O)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
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| InChI |
InChI=1S/C21H31ClN6O2/c1-21(2,29)18-12-28(17(13-30-18)11-14-3-5-15(22)6-4-14)16-7-9-27(10-8-16)20-24-19(23)25-26-20/h3-6,16-18,29H,7-13H2,1-2H3,(H3,23,24,25,26)/t17-,18+/m0/s1
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| InChIKey |
MVRGNYALCRXIME-ZWKOTPCHSA-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