General Information of the Compound
| Compound ID |
CP0570035
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| Compound Name |
5-(aminomethyl)-1-N,3-N-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]ethyl]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C83H92F15N15O18
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| Molecular Weight |
1872.706
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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.OC(=O)C(F)(F)F.NCc1cc(cc(c1)C(=O)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc34)CC2)cn1)C(=O)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc34)CC2)cn1
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| InChI |
InChI=1S/C73H87N15O8.5C2HF3O2/c74-44-53-41-54(70(93)77-33-31-75-66(89)25-23-56-45-85(49-79-56)35-11-9-13-51-27-37-83(38-28-51)47-68(91)87-62-19-5-1-15-58(62)72(95)81-60-17-3-7-21-64(60)87)43-55(42-53)71(94)78-34-32-76-67(90)26-24-57-46-86(50-80-57)36-12-10-14-52-29-39-84(40-30-52)48-69(92)88-63-20-6-2-16-59(63)73(96)82-61-18-4-8-22-65(61)88;5*3-2(4,5)1(6)7/h1-8,15-22,41-43,45-46,49-52H,9-14,23-40,44,47-48,74H2,(H,75,89)(H,76,90)(H,77,93)(H,78,94)(H,81,95)(H,82,96);5*(H,6,7)
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| InChIKey |
QNXJZDHYFJMIDJ-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