General Information of the Compound
| Compound ID |
CP0517907
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| Compound Name |
6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[2-[1-(2-morpholin-4-ylethyl)-3-(naphthalene-1-carbonyl)indol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]hexanamide
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| Structure |
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| Formula |
C62H66BF2N7O9S
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| Molecular Weight |
1134.125
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| Canonical SMILES |
F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(\C=C\c3ccc(OCC(=O)NCCCCCC(=O)NCCOCCOCCNC(=O)COc4ccc5n(CCN6CCOCC6)cc(C(=O)c6cccc7ccccc67)c5c4)cc3)=[N+]12
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| InChI |
InChI=1S/C62H66BF2N7O9S/c64-63(65)71-47(18-19-48(71)40-49-20-24-57(72(49)63)58-12-7-39-82-58)17-14-45-15-21-50(22-16-45)80-43-60(74)66-26-5-1-2-13-59(73)67-27-33-77-37-38-78-34-28-68-61(75)44-81-51-23-25-56-54(41-51)55(42-70(56)30-29-69-31-35-79-36-32-69)62(76)53-11-6-9-46-8-3-4-10-52(46)53/h3-4,6-12,14-25,39-42H,1-2,5,13,26-38,43-44H2,(H,66,74)(H,67,73)(H,68,75)/b17-14+
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| InChIKey |
HMOVUJXQPZQOTJ-SAPNQHFASA-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