General Information of the Compound
| Compound ID |
CP0808278
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| Compound Name |
(S)-4-(1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl)-3-(4-chlorobenzyl)-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepine-7-carbonitrile
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| Structure |
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| Formula |
C24H26ClN7O
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| Molecular Weight |
463.973
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| Canonical SMILES |
N#Cc1ccc2c(c1)CN(C1CCN(c3n[nH]c(N)n3)CC1)[C@@H](Cc1ccc(Cl)cc1)CO2
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| InChI |
InChI=1S/C24H26ClN7O/c25-19-4-1-16(2-5-19)12-21-15-33-22-6-3-17(13-26)11-18(22)14-32(21)20-7-9-31(10-8-20)24-28-23(27)29-30-24/h1-6,11,20-21H,7-10,12,14-15H2,(H3,27,28,29,30)/t21-/m0/s1
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| InChIKey |
SAZHSEMIFJPNAB-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