General Information of the Compound
| Compound ID |
CP0845938
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-((R)-9-Amino-20-((R)-9-amino-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11,16-trioxo-2,8,10,17-tetraazanonadec-9-en-19-yl)-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11,16-trioxo-2,8,10,17,20-pentaazadocos-9-en-22-yl)-4-((E)-2-(1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-yl)ethenyl)-2,6-dimethylpyridinium tris(hydrotrifluoroacetate)
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C95H114F3N15O12
|
||||||||||||||||||
| Molecular Weight |
1715.044
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCN(CCNC(=O)CCCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C93H113N15O10.C2HF3O2/c1-65-59-69(39-40-70-61-75-31-21-53-107-54-22-32-76(62-70)87(75)107)60-66(2)108(65)58-57-106(55-51-96-81(111)35-15-17-37-83(113)104-92(94)98-49-19-33-79(88(115)100-63-67-41-45-77(109)46-42-67)102-90(117)85(71-23-7-3-8-24-71)72-25-9-4-10-26-72)56-52-97-82(112)36-16-18-38-84(114)105-93(95)99-50-20-34-80(89(116)101-64-68-43-47-78(110)48-44-68)103-91(118)86(73-27-11-5-12-28-73)74-29-13-6-14-30-74;3-2(4,5)1(6)7/h3-14,23-30,39-48,59-62,79-80,85-86H,15-22,31-38,49-58,63-64H2,1-2H3,(H13-,94,95,96,97,98,99,100,101,102,103,104,105,109,110,111,112,113,114,115,116,117,118);(H,6,7)/t79-,80-;/m1./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WJZDVWIRCYWXSJ-UFAOSUKJSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound