General Information of the Compound
| Compound ID |
CP0441165
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| Compound Name |
1-(3-{3-[N'-(2-Hydroxy-ethyl)-N''-(4-hydroxy-phenyl)-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 |
C30H36N6O4
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| Molecular Weight |
544.656
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| Canonical SMILES |
CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CCC(N=C(NCCO)Nc3ccc(O)cc3)C2=O)c1
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| InChI |
InChI=1S/C30H36N6O4/c1-20(2)32-30(40)34-24-8-5-6-21(18-24)19-36-27-9-4-3-7-22(27)10-15-26(28(36)39)35-29(31-16-17-37)33-23-11-13-25(38)14-12-23/h3-9,11-14,18,20,26,37-38H,10,15-17,19H2,1-2H3,(H2,31,33,35)(H2,32,34,40)
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| InChIKey |
KKLCIAAEXXUPDX-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