General Information of the Compound
| Compound ID |
CP0964740
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| Compound Name |
(S)-1-(5-amino-1H-1,2,4-triazol-3-yl)-N-(1-(4-chlorophenoxy)-3-(4-chlorophenyl)propan-2-yl)-N-methylpiperidin-4-amine
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| Structure |
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| Formula |
C23H28Cl2N6O
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| Molecular Weight |
475.424
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| Canonical SMILES |
CN(C1CCN(c2n[nH]c(N)n2)CC1)[C@H](COc1ccc(Cl)cc1)Cc1ccc(Cl)cc1
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| InChI |
InChI=1S/C23H28Cl2N6O/c1-30(19-10-12-31(13-11-19)23-27-22(26)28-29-23)20(14-16-2-4-17(24)5-3-16)15-32-21-8-6-18(25)7-9-21/h2-9,19-20H,10-15H2,1H3,(H3,26,27,28,29)/t20-/m0/s1
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| InChIKey |
TWHZUPHLCCRRBF-FQEVSTJZSA-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