General Information of the Compound
| Compound ID |
CP0637957
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| Compound Name |
3-(((3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-7-yloxy)propyl)(2-(pyridin-3-yl)ethyl)amino)methyl)benzonitrile
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| Structure |
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| Formula |
C32H37N5O3
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| Molecular Weight |
539.68
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| Canonical SMILES |
CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3cccc(C#N)c3)ccc21
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| InChI |
InChI=1S/C32H37N5O3/c1-5-37-28-13-12-27(20-29(28)35(4)30(38)32(2,3)31(37)39)40-18-8-16-36(17-14-24-11-7-15-34-22-24)23-26-10-6-9-25(19-26)21-33/h6-7,9-13,15,19-20,22H,5,8,14,16-18,23H2,1-4H3
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| InChIKey |
OXMXIXOKIIPOHL-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