General Information of the Compound
| Compound ID |
CP0773607
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| Compound Name |
(S)-3-(4-(7,9-dichloro-3-(4-chlorobenzyl)-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)piperidin-1-yl)-1H-1,2,4-triazol-5-amine
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| Structure |
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| Formula |
C23H25Cl3N6O
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| Molecular Weight |
507.853
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| Canonical SMILES |
Nc1nc(N2CCC(N3Cc4cc(Cl)cc(Cl)c4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
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| InChI |
InChI=1S/C23H25Cl3N6O/c24-16-3-1-14(2-4-16)9-19-13-33-21-15(10-17(25)11-20(21)26)12-32(19)18-5-7-31(8-6-18)23-28-22(27)29-30-23/h1-4,10-11,18-19H,5-9,12-13H2,(H3,27,28,29,30)/t19-/m0/s1
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| InChIKey |
WPZQNFSRLMGQET-IBGZPJMESA-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