General Information of the Compound
| Compound ID |
CP0579068
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| Compound Name |
[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
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| Structure |
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| Formula |
C22H21F6N7O6
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| Molecular Weight |
593.441
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| Canonical SMILES |
OC1(O)[C@H](CN2C(=N)N[C@@H](CN3C(=O)CCC3=O)[C@@H]3NC(=N)N[C@]123)OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C22H21F6N7O6/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(38)41-12-7-35-18(30)31-11(6-34-13(36)3-4-14(34)37)15-19(35,20(12,39)40)33-17(29)32-15/h1-2,5,11-12,15,39-40H,3-4,6-7H2,(H2,30,31)(H3,29,32,33)/t11-,12-,15-,19-/m0/s1
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| InChIKey |
YOOKSEJVGUTPAS-UPDUFCCMSA-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: PT03043, Sodium channel protein type 4 subunit alpha
Protein ID: PT01105, Sodium channel protein type 5 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha