General Information of the Compound
| Compound ID |
CP0773612
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| Compound Name |
(S)-2-((1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl)(benzyl)amino)-3-(4-chlorophenyl)propan-1-ol
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| Structure |
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| Formula |
C23H29ClN6O
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| Molecular Weight |
440.979
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| Canonical SMILES |
Nc1nc(N2CCC(N(Cc3ccccc3)[C@H](CO)Cc3ccc(Cl)cc3)CC2)n[nH]1
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| InChI |
InChI=1S/C23H29ClN6O/c24-19-8-6-17(7-9-19)14-21(16-31)30(15-18-4-2-1-3-5-18)20-10-12-29(13-11-20)23-26-22(25)27-28-23/h1-9,20-21,31H,10-16H2,(H3,25,26,27,28)/t21-/m0/s1
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| InChIKey |
UNLAZLHBHLHHMA-NRFANRHFSA-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