General Information of the Compound
| Compound ID |
CP0529920
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| Compound Name |
1-(3-{3-[N'-(4-Hydroxy-phenyl)-N''-isopropyl-guanidino]-2-oxo-2,3,4,5-tetrahydro-benzo[b]azepin-1-ylmethyl}-phenyl)-3-isopropyl-urea
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| Structure |
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| Formula |
C31H38N6O3
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| Molecular Weight |
542.684
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| Canonical SMILES |
CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CCC(N=C(NC(C)C)Nc3ccc(O)cc3)C2=O)c1
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| InChI |
InChI=1S/C31H38N6O3/c1-20(2)32-30(34-24-13-15-26(38)16-14-24)36-27-17-12-23-9-5-6-11-28(23)37(29(27)39)19-22-8-7-10-25(18-22)35-31(40)33-21(3)4/h5-11,13-16,18,20-21,27,38H,12,17,19H2,1-4H3,(H2,32,34,36)(H2,33,35,40)
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| InChIKey |
FYLKZXUMEHRUQK-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