General Information of the Compound
| Compound ID |
CP0558033
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| Compound Name |
(3R)-8-chloro-4-[[4-(1-methylimidazole-2-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 |
C27H22ClN5O3
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| Molecular Weight |
499.958
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| Canonical SMILES |
Cn1ccnc1C(=O)c1ccc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1
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| InChI |
InChI=1S/C27H22ClN5O3/c1-32-13-12-30-25(32)24(34)18-7-5-17(6-8-18)16-33-23(15-20-4-2-3-11-29-20)26(35)31-22-14-19(28)9-10-21(22)27(33)36/h2-14,23H,15-16H2,1H3,(H,31,35)/t23-/m1/s1
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| InChIKey |
YNHFHINMEVHGQM-HSZRJFAPSA-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