General Information of the Compound
| Compound ID |
CP0381640
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| Compound Name |
bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] decanedioate
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| Structure |
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| Formula |
C38H50N12O4
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| Molecular Weight |
738.898
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| Canonical SMILES |
Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](COC(=O)CCCCCCCCC(=O)OC[C@H]4C[C@H](C=C4)n4cnc5c(NC6CC6)nc(N)nc45)C=C3)c2n1
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| InChI |
InChI=1S/C38H50N12O4/c39-37-45-33(43-25-11-12-25)31-35(47-37)49(21-41-31)27-15-9-23(17-27)19-53-29(51)7-5-3-1-2-4-6-8-30(52)54-20-24-10-16-28(18-24)50-22-42-32-34(44-26-13-14-26)46-38(40)48-36(32)50/h9-10,15-16,21-28H,1-8,11-14,17-20H2,(H3,39,43,45,47)(H3,40,44,46,48)/t23-,24-,27+,28+/m1/s1
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| InChIKey |
FNRSGOVCRWQSMA-ZBVBGGFBSA-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
Protein ID: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay