General Information of the Compound
| Compound ID |
CP0558003
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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-fluoropyridin-2-yl)-2-methylbenzamide
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| Structure |
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| Formula |
C29H23ClFN5O3
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| Molecular Weight |
543.986
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| Canonical SMILES |
Cc1cc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)ccc1C(=O)Nc1ccc(F)cn1
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| InChI |
InChI=1S/C29H23ClFN5O3/c1-17-12-18(5-8-22(17)27(37)35-26-10-7-20(31)15-33-26)16-36-25(14-21-4-2-3-11-32-21)28(38)34-24-13-19(30)6-9-23(24)29(36)39/h2-13,15,25H,14,16H2,1H3,(H,34,38)(H,33,35,37)/t25-/m1/s1
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| InChIKey |
VJYORFBDISGWGH-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