General Information of the Compound
| Compound ID |
CP0517648
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| Compound Name |
(3R)-8-chloro-4-[[4-(1-methylpyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
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| Structure |
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| Formula |
C31H24ClN5O3
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| Molecular Weight |
550.018
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| Canonical SMILES |
Cn1cc(C(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)c2ncccc12
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| InChI |
InChI=1S/C31H24ClN5O3/c1-36-18-24(28-26(36)6-4-14-34-28)29(38)20-9-7-19(8-10-20)17-37-27(16-22-5-2-3-13-33-22)30(39)35-25-15-21(32)11-12-23(25)31(37)40/h2-15,18,27H,16-17H2,1H3,(H,35,39)/t27-/m1/s1
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| InChIKey |
CUVSUWQNNNDWQI-HHHXNRCGSA-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