General Information of the Compound
| Compound ID |
CP0569499
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| Compound Name |
N-[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
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| Structure |
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| Formula |
C15H22F3N7O4
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| Molecular Weight |
421.38
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| Canonical SMILES |
OC[C@@H]1NC(=N)N2C[C@H](NC(=O)C3(CCC3)C(F)(F)F)C(O)(O)[C@@]22NC(=N)N[C@@H]12
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| InChI |
InChI=1S/C15H22F3N7O4/c16-15(17,18)12(2-1-3-12)9(27)22-7-4-25-11(20)21-6(5-26)8-13(25,14(7,28)29)24-10(19)23-8/h6-8,26,28-29H,1-5H2,(H2,20,21)(H,22,27)(H3,19,23,24)/t6-,7-,8-,13-/m0/s1
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| InChIKey |
XYQBMTXAQVNHCL-NDPIOBCDSA-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