General Information of the Compound
| Compound ID |
CP0567643
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| Compound Name |
(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-[[3-(trifluoromethyl)benzoyl]amino]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxylic acid
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| Structure |
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| Formula |
C17H18F3N7O5
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| Molecular Weight |
457.369
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| Canonical SMILES |
OC(=O)[C@@H]1NC(=N)N2C[C@H](NC(=O)c3cccc(c3)C(F)(F)F)C(O)(O)[C@@]22NC(=N)N[C@@H]12
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| InChI |
InChI=1S/C17H18F3N7O5/c18-17(19,20)7-3-1-2-6(4-7)11(28)23-8-5-27-14(22)24-9(12(29)30)10-15(27,16(8,31)32)26-13(21)25-10/h1-4,8-10,31-32H,5H2,(H2,22,24)(H,23,28)(H,29,30)(H3,21,25,26)/t8-,9+,10-,15-/m0/s1
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| InChIKey |
IQKGOZLLTJRWPA-OFYUCFFLSA-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