General Information of the Compound
| Compound ID |
CP0845118
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| Compound Name |
3-((R)-9-Amino-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11,15,20-tetraoxo-2,8,10,16,19-pentaazatricos-9-en-23-yl)-2-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-dienyl)benzo[d]thiazol-3-ium hydrotrifluoroacetate
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| Structure |
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| Formula |
C59H66F3N9O8S
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| Molecular Weight |
1118.293
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| Canonical SMILES |
CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)NCCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C57H65N9O6S.C2HF3O2/c1-65(2)45-32-28-41(29-33-45)16-9-12-27-53-66(48-22-10-11-23-49(48)73-53)39-15-26-51(69)60-38-37-59-50(68)24-13-25-52(70)64-57(58)61-36-14-21-47(55(71)62-40-42-30-34-46(67)35-31-42)63-56(72)54(43-17-5-3-6-18-43)44-19-7-4-8-20-44;3-2(4,5)1(6)7/h3-12,16-20,22-23,27-35,47,54H,13-15,21,24-26,36-40H2,1-2H3,(H7-,58,59,60,61,62,63,64,67,68,69,70,71,72);(H,6,7)/t47-;/m1./s1
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| InChIKey |
KGVXKNMPBPXXLJ-QBGRQLKXSA-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