General Information of the Compound
| Compound ID |
CP0836935
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| Compound Name |
(S)-3-(4-(3-(4-chlorobenzyl)-1-methyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-4(5H)-yl)piperidin-1-yl)-1H-1,2,4-triazol-5-amine
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| Structure |
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| Formula |
C24H30ClN7
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| Molecular Weight |
452.006
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| Canonical SMILES |
CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2ccccc21
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| InChI |
InChI=1S/C24H30ClN7/c1-30-16-21(14-17-6-8-19(25)9-7-17)32(15-18-4-2-3-5-22(18)30)20-10-12-31(13-11-20)24-27-23(26)28-29-24/h2-9,20-21H,10-16H2,1H3,(H3,26,27,28,29)/t21-/m0/s1
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| InChIKey |
NUJYYEAMPPTRFU-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