General Information of the Compound
| Compound ID |
CP0429901
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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-methyl-2-[[2-methyl-2-[[2-[1-(2-morpholin-4-ylethyl)-3-(naphthalene-1-carbonyl)indol-5-yl]oxyacetyl]amino]propanoyl]amino]propanoyl]amino]ethyl]hexanamide
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| Structure |
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| Formula |
C66H72BF2N9O9S
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| Molecular Weight |
1216.231
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| Canonical SMILES |
CC(C)(NC(=O)COc1ccc2n(CCN3CCOCC3)cc(C(=O)c3cccc4ccccc34)c2c1)C(=O)NC(C)(C)C(=O)NCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\C2=[N+]3C(C=C2)=Cc2ccc(-c4cccs4)n2[B-]3(F)F)cc1
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| InChI |
InChI=1S/C66H72BF2N9O9S/c1-65(2,74-64(84)66(3,4)73-61(81)44-87-51-27-29-56-54(41-51)55(42-76(56)34-33-75-35-37-85-38-36-75)62(82)53-15-10-13-46-12-7-8-14-52(46)53)63(83)72-32-31-71-59(79)17-6-5-9-30-70-60(80)43-86-50-25-19-45(20-26-50)18-21-47-22-23-48-40-49-24-28-57(58-16-11-39-88-58)78(49)67(68,69)77(47)48/h7-8,10-16,18-29,39-42H,5-6,9,17,30-38,43-44H2,1-4H3,(H,70,80)(H,71,79)(H,72,83)(H,73,81)(H,74,84)/b21-18+
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| InChIKey |
UKJIZEAJQFPLEG-DYTRJAOYSA-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