General Information of the Compound
| Compound ID |
CP0636217
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| Compound Name |
1-ethyl-3,3,5-trimethyl-7-(3-((2-(1-oxoisoquinolin-2(1H)-yl)ethyl)(thiophen-3-ylmethyl)amino)propoxy)-1H-benzo[b][1,4]diazepine-2,4(3H,5H)-dione
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| Structure |
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| Formula |
C33H38N4O4S
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| Molecular Weight |
586.758
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| Canonical SMILES |
CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3ccsc3)ccc21
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| InChI |
InChI=1S/C33H38N4O4S/c1-5-37-28-12-11-26(21-29(28)34(4)31(39)33(2,3)32(37)40)41-19-8-15-35(22-24-14-20-42-23-24)17-18-36-16-13-25-9-6-7-10-27(25)30(36)38/h6-7,9-14,16,20-21,23H,5,8,15,17-19,22H2,1-4H3
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| InChIKey |
KYZSDKSHODHMRD-UHFFFAOYSA-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