General Information of the Compound
| Compound ID |
CP0571671
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| Compound Name |
N-[(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-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C21H23F3N8O5
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| Molecular Weight |
524.46
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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)NC(=O)c1ccccc1C(F)(F)F
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| InChI |
InChI=1S/C21H23F3N8O5/c22-21(23,24)10-4-2-1-3-9(10)16(35)28-12-8-32-18(26)27-11(7-31-13(33)5-6-14(31)34)15-19(32,20(12,36)37)30-17(25)29-15/h1-4,11-12,15,36-37H,5-8H2,(H2,26,27)(H,28,35)(H3,25,29,30)/t11-,12-,15-,19-/m0/s1
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| InChIKey |
KNBQLYVTGCPHDR-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: PT01000, Sodium channel protein type 9 subunit alpha