General Information of the Compound
| Compound ID |
CP0560818
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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-(2-morpholin-4-ylethyl)indol-5-yl]oxyacetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]ethyl]hexanamide
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| Structure |
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| Formula |
C63H72BF2N9O10S
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| Molecular Weight |
1196.197
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| Canonical SMILES |
COc1ccc(cc1)C(=O)c1cn(CCN2CCOCC2)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/C63H72BF2N9O10S/c1-62(2,71-61(81)63(3,4)70-58(78)42-85-50-25-27-53-51(39-50)52(59(79)44-15-23-48(82-5)24-16-44)40-73(53)32-31-72-33-35-83-36-34-72)60(80)69-30-29-68-56(76)11-7-6-8-28-67-57(77)41-84-49-21-13-43(14-22-49)12-17-45-18-19-46-38-47-20-26-54(55-10-9-37-86-55)75(47)64(65,66)74(45)46/h9-10,12-27,37-40H,6-8,11,28-36,41-42H2,1-5H3,(H,67,77)(H,68,76)(H,69,80)(H,70,78)(H,71,81)/b17-12+
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| InChIKey |
ULIUIUFIJJKPPE-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