General Information of the Compound
| Compound ID |
CP0557317
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| Compound Name |
2-chloro-4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[5-(trifluoromethyl)pyridin-2-yl]benzamide
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| Structure |
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| Formula |
C29H20Cl2F3N5O3
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| Molecular Weight |
614.411
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| Canonical SMILES |
FC(F)(F)c1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2Cl)nc1
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| InChI |
InChI=1S/C29H20Cl2F3N5O3/c30-18-6-8-21-23(12-18)37-27(41)24(13-19-3-1-2-10-35-19)39(28(21)42)15-16-4-7-20(22(31)11-16)26(40)38-25-9-5-17(14-36-25)29(32,33)34/h1-12,14,24H,13,15H2,(H,37,41)(H,36,38,40)/t24-/m1/s1
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| InChIKey |
IVFOGNZMILRBLR-XMMPIXPASA-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