General Information of the Compound
| Compound ID |
CP0436012
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| Compound Name |
4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-2-methoxy-N-(5-methylpyridin-2-yl)benzamide
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| Structure |
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| Formula |
C30H26ClN5O4
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| Molecular Weight |
556.022
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| Canonical SMILES |
COc1cc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)ccc1C(=O)Nc1ccc(C)cn1
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| InChI |
InChI=1S/C30H26ClN5O4/c1-18-6-11-27(33-16-18)35-28(37)23-9-7-19(13-26(23)40-2)17-36-25(15-21-5-3-4-12-32-21)29(38)34-24-14-20(31)8-10-22(24)30(36)39/h3-14,16,25H,15,17H2,1-2H3,(H,34,38)(H,33,35,37)/t25-/m1/s1
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| InChIKey |
DEXMPVQPCRRCQL-RUZDIDTESA-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: PT06635, Toxin A
Protein ID: PT04302, Toxin B