General Information of the Compound
| Compound ID |
CP0401723
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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-[3-(4-methoxybenzoyl)-1-(oxan-4-ylmethyl)indol-5-yl]oxyacetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]ethyl]hexanamide
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| Structure |
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| Formula |
C63H71BF2N8O10S
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| Molecular Weight |
1181.182
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| Canonical SMILES |
COc1ccc(cc1)C(=O)c1cn(CC2CCOCC2)c2ccc(OCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCNC(=O)CCCCCNC(=O)COc3ccc(\C=C\C4=[N+]5C(C=C4)=Cc4ccc(-c6cccs6)n4[B-]5(F)F)cc3)cc12
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| InChI |
InChI=1S/C63H71BF2N8O10S/c1-62(2,71-61(80)63(3,4)70-58(77)41-84-50-25-27-53-51(37-50)52(39-72(53)38-43-28-33-82-34-29-43)59(78)44-15-23-48(81-5)24-16-44)60(79)69-32-31-68-56(75)11-7-6-8-30-67-57(76)40-83-49-21-13-42(14-22-49)12-17-45-18-19-46-36-47-20-26-54(55-10-9-35-85-55)74(47)64(65,66)73(45)46/h9-10,12-27,35-37,39,43H,6-8,11,28-34,38,40-41H2,1-5H3,(H,67,76)(H,68,75)(H,69,79)(H,70,77)(H,71,80)/b17-12+
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| InChIKey |
FZGNWEGAXHNBPT-SFQUDFHCSA-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