General Information of the Compound
| Compound ID |
CP0490477
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| Compound Name |
3-[(2R,3aR,6aR)-5-(4-Fluoro-benzyl)-1-methyl-octahydro-pyrrolo[3,4-b]pyrrol-2-ylmethyl]-5-[1,2,4]triazol-4-yl-1H-indole
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| Structure |
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| Formula |
C25H27FN6
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| Molecular Weight |
430.531
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| Canonical SMILES |
CN1[C@@H](Cc2c[nH]c3ccc(cc23)-n2cnnc2)C[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]12
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| InChI |
InChI=1S/C25H27FN6/c1-30-22(9-19-13-31(14-25(19)30)12-17-2-4-20(26)5-3-17)8-18-11-27-24-7-6-21(10-23(18)24)32-15-28-29-16-32/h2-7,10-11,15-16,19,22,25,27H,8-9,12-14H2,1H3/t19-,22+,25+/m1/s1
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| InChIKey |
XPDDXCKDXJEOPS-WPWBMXPQSA-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