General Information of the Compound
| Compound ID |
CP0946531
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| Compound Name |
5-(4-((2R,5S)-5-(4-Chlorobenzyl)-2-(methoxymethyl)-morpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine
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| Structure |
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| Formula |
C20H29ClN6O2
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| Molecular Weight |
420.945
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| Canonical SMILES |
COC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
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| InChI |
InChI=1S/C20H29ClN6O2/c1-28-13-18-11-27(17(12-29-18)10-14-2-4-15(21)5-3-14)16-6-8-26(9-7-16)20-23-19(22)24-25-20/h2-5,16-18H,6-13H2,1H3,(H3,22,23,24,25)/t17-,18+/m0/s1
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| InChIKey |
CASGKNKGRHYUAE-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