General Information of the Compound
| Compound ID |
CP0441533
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| Compound Name |
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(isonicotinamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
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| Structure |
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| Formula |
C29H32Cl2N6O3
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| Molecular Weight |
583.52
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| Canonical SMILES |
CCNC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1ccncc1)C(=O)NCCc1ccc(Cl)cc1Cl
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| InChI |
InChI=1S/C29H32Cl2N6O3/c1-2-33-29(40)37-15-3-14-36(16-17-37)26-7-5-22(18-25(26)35-28(39)21-8-11-32-12-9-21)27(38)34-13-10-20-4-6-23(30)19-24(20)31/h4-9,11-12,18-19H,2-3,10,13-17H2,1H3,(H,33,40)(H,34,38)(H,35,39)
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| InChIKey |
XBUCCUTXFSPXBI-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