General Information of the Compound
| Compound ID |
CP0160362
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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-methyl-N-(5-methylpyrimidin-2-yl)benzamide
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| Structure |
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| Formula |
C29H25ClN6O3
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| Molecular Weight |
541.011
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| Canonical SMILES |
Cc1cnc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2C)nc1
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| InChI |
InChI=1S/C29H25ClN6O3/c1-17-14-32-29(33-15-17)35-26(37)22-8-6-19(11-18(22)2)16-36-25(13-21-5-3-4-10-31-21)27(38)34-24-12-20(30)7-9-23(24)28(36)39/h3-12,14-15,25H,13,16H2,1-2H3,(H,34,38)(H,32,33,35,37)/t25-/m1/s1
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| InChIKey |
FFGKAPZKYVEJJX-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