General Information of the Compound
| Compound ID |
CP0541592
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| Compound Name |
4-[2-[(1E,3E,5E)-5-[1-[6-[[3,5-bis[2-[3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]methylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C116H133F12N17O20S
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| Molecular Weight |
2345.482
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCc2cc(cc(c2)C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)cn2)C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)cn2)c2ccccc12
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| InChI |
InChI=1S/C108H129N17O12S.4C2HF3O2/c1-107(2)86-33-12-18-39-92(86)122(96(107)43-7-5-8-44-97-108(3,4)87-34-13-19-40-93(87)123(97)61-27-28-66-138(135,136)137)60-24-6-9-45-98(126)113-70-79-67-80(103(131)111-56-54-109-99(127)48-46-82-71-120(75-114-82)58-25-22-29-77-50-62-118(63-51-77)73-101(129)124-90-37-16-10-31-84(90)105(133)116-88-35-14-20-41-94(88)124)69-81(68-79)104(132)112-57-55-110-100(128)49-47-83-72-121(76-115-83)59-26-23-30-78-52-64-119(65-53-78)74-102(130)125-91-38-17-11-32-85(91)106(134)117-89-36-15-21-42-95(89)125;4*3-2(4,5)1(6)7/h5,7-8,10-21,31-44,67-69,71-72,75-78H,6,9,22-30,45-66,70,73-74H2,1-4H3,(H7-,109,110,111,112,113,116,117,126,127,128,131,132,133,134,135,136,137);4*(H,6,7)
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| InChIKey |
RQUNNCFKLTUNFH-UHFFFAOYSA-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