General Information of the Compound
| Compound ID |
CP0396841
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| Compound Name |
4-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-oxo-6-[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]ethylamino]hexyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C71H85F6N9O11S
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| Molecular Weight |
1386.568
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| Canonical SMILES |
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)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)cn2)c2ccccc12
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| InChI |
InChI=1S/C67H83N9O7S.2C2HF3O2/c1-66(2)53-25-11-15-29-57(53)74(60(66)32-7-5-8-33-61-67(3,4)54-26-12-16-30-58(54)75(61)43-21-22-46-84(81,82)83)42-19-6-9-34-62(77)68-39-40-69-63(78)36-35-51-47-73(49-70-51)41-20-18-23-50-37-44-72(45-38-50)48-64(79)76-56-28-14-10-24-52(56)65(80)71-55-27-13-17-31-59(55)76;2*3-2(4,5)1(6)7/h5,7-8,10-17,24-33,47,49-50H,6,9,18-23,34-46,48H2,1-4H3,(H3-,68,69,71,77,78,80,81,82,83);2*(H,6,7)
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| InChIKey |
RDDJIODWRGNPFI-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