General Information of the Compound
Compound ID |
CP0392289
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Compound Name |
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[4-[3-oxo-3-[[1-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]propyl]piperazin-1-yl]sulfonylbenzenesulfonate
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Structure |
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Formula |
C64H67N7O9S2
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Molecular Weight |
1142.414
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Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)N3CCN(CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
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InChI |
InChI=1S/C64H67N7O9S2/c1-5-68(6-2)47-28-31-53-58(41-47)80-59-42-48(69(7-3)8-4)29-32-54(59)62(53)55-33-30-49(43-60(55)82(77,78)79)81(75,76)70-39-37-67(38-40-70)36-34-61(72)66-56-22-16-35-71(57-23-15-14-21-52(56)57)64(74)45-24-26-46(27-25-45)65-63(73)51-20-13-12-19-50(51)44-17-10-9-11-18-44/h9-15,17-21,23-33,41-43,56H,5-8,16,22,34-40H2,1-4H3,(H2-,65,66,72,73,74,77,78,79)
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InChIKey |
IBBDZWKITSVGEW-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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