General Information of the Compound
| Compound ID |
CP0445273
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| Compound Name |
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]sulfamoyl]benzenesulfonate
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| Structure |
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| Formula |
C57H55N5O8S2
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| Molecular Weight |
1002.228
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C57H55N5O8S2/c1-5-60(6-2)41-28-31-47-52(35-41)70-53-36-42(61(7-3)8-4)29-32-48(53)55(47)49-33-30-43(37-54(49)72(67,68)69)71(65,66)59-50-22-16-34-62(51-23-15-14-21-46(50)51)57(64)39-24-26-40(27-25-39)58-56(63)45-20-13-12-19-44(45)38-17-10-9-11-18-38/h9-15,17-21,23-33,35-37,50,59H,5-8,16,22,34H2,1-4H3,(H-,58,63,64,67,68,69)
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| InChIKey |
XDYDUNBHHKDDHX-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