General Information of the Compound
| Compound ID |
CP0387320
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| Compound Name |
N-[2-[2-[2-[3-[[12-chloro-2-(1-methyl-2-oxo-4-sulfanylidenepyrimidin-5-yl)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-5-yl]amino]propanoylamino]ethoxy]ethoxy]ethyl]-6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)ethenyl]phenoxy]acetyl]amino]hexanamide
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| Structure |
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| Formula |
C55H59BClF2N9O7S3
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| Molecular Weight |
1138.595
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| Canonical SMILES |
Cn1cc(C2c3nc(NCCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(\C=C\C5=[N+]6C(Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)sc3C=Cc3cc(Cl)ccc23)c(=S)[nH]c1=O
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| InChI |
InChI=1S/C55H59BClF2N9O7S3/c1-66-34-44(53(76)65-55(66)72)51-43-19-12-38(57)32-37(43)11-21-47-52(51)64-54(78-47)63-24-22-49(70)62-26-28-74-30-29-73-27-25-61-48(69)7-3-2-4-23-60-50(71)35-75-42-17-9-36(10-18-42)8-13-39-14-15-40-33-41-16-20-45(46-6-5-31-77-46)68(41)56(58,59)67(39)40/h5-6,8-21,31-32,34,40,51H,2-4,7,22-30,33,35H2,1H3,(H,60,71)(H,61,69)(H,62,70)(H,63,64)(H,65,72,76)/b13-8+
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| InChIKey |
WWXDREVNHWGCPP-MDWZMJQESA-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