General Information of the Compound
| Compound ID |
CP0857308
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| Compound Name |
[3H]-N-[1,4-bis[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]-4-piperidyl]butyl]-1,4-diazepan-6-yl]-2,3-ditritio-propanamide Tetrakis(hydrotrifluoroacetate)
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| Structure |
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| Formula |
C64H75F12N9O13
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| Molecular Weight |
1410.346099
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| Canonical SMILES |
O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NC1CN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)C1
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| InChI |
InChI=1S/C56H71N9O5.4C2HF3O2/c1-2-52(66)57-43-37-60(29-13-11-15-41-25-31-62(32-26-41)39-53(67)64-48-21-7-3-17-44(48)55(69)58-46-19-5-9-23-50(46)64)35-36-61(38-43)30-14-12-16-42-27-33-63(34-28-42)40-54(68)65-49-22-8-4-18-45(49)56(70)59-47-20-6-10-24-51(47)65;4*3-2(4,5)1(6)7/h3-10,17-24,41-43H,2,11-16,25-40H2,1H3,(H,57,66)(H,58,69)(H,59,70);4*(H,6,7)/i1T,2T;;;;
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| InChIKey |
NTDJUQMCJZLDRA-WBWPUUECSA-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