General Information of the Compound
| Compound ID |
CP0469329
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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]-N-(5-methoxypyridin-2-yl)-2-methylbenzamide
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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 |
COc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2C)nc1
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| InChI |
InChI=1S/C30H26ClN5O4/c1-18-13-19(6-9-23(18)28(37)35-27-11-8-22(40-2)16-33-27)17-36-26(15-21-5-3-4-12-32-21)29(38)34-25-14-20(31)7-10-24(25)30(36)39/h3-14,16,26H,15,17H2,1-2H3,(H,34,38)(H,33,35,37)/t26-/m1/s1
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| InChIKey |
BNRDHHALNBJGIK-AREMUKBSSA-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