General Information of the Compound
| Compound ID |
CP0436016
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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-(trifluoromethyl)pyridin-2-yl]benzamide
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| Structure |
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| Formula |
C30H23ClF3N5O4
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| Molecular Weight |
609.992
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| Canonical SMILES |
COc1cc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)ccc1C(=O)Nc1ccc(cn1)C(F)(F)F
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| InChI |
InChI=1S/C30H23ClF3N5O4/c1-43-25-12-17(5-8-22(25)27(40)38-26-10-6-18(15-36-26)30(32,33)34)16-39-24(14-20-4-2-3-11-35-20)28(41)37-23-13-19(31)7-9-21(23)29(39)42/h2-13,15,24H,14,16H2,1H3,(H,37,41)(H,36,38,40)/t24-/m1/s1
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| InChIKey |
QWIAZRUSQPISGW-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