General Information of the Compound
| Compound ID |
CP0776488
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| Compound Name |
4-Amino-5-chloro-2-methoxy-benzoic acid 2-[4-(3-{4-[2-(1-benzoyl-piperidin-4-ylcarbamoyl)-ethylamino]-6-benzylamino-[1,3,5]triazin-2-ylamino}-propionylamino)-piperidin-1-yl]-ethyl ester
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| Structure |
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| Formula |
C62H92Cl2N12O8
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| Molecular Weight |
1204.4
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| Canonical SMILES |
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCCCCCCCNc2nc(NCCCCCCCCCCC(=O)NC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)nc(NCc3ccccc3)n2)CC1
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| InChI |
InChI=1S/C62H92Cl2N12O8/c1-81-54-42-52(65)50(63)40-48(54)58(79)83-38-36-75-32-26-46(27-33-75)70-56(77)24-18-11-7-3-5-9-13-20-30-67-60-72-61(74-62(73-60)69-44-45-22-16-15-17-23-45)68-31-21-14-10-6-4-8-12-19-25-57(78)71-47-28-34-76(35-29-47)37-39-84-59(80)49-41-51(64)53(66)43-55(49)82-2/h15-17,22-23,40-43,46-47H,3-14,18-21,24-39,44,65-66H2,1-2H3,(H,70,77)(H,71,78)(H3,67,68,69,72,73,74)
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| InChIKey |
LKJCPQRUAZZALF-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