General Information of the Compound
| Compound ID |
CP0406618
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| Compound Name |
3-{(2R,3aR,6aR)-5-[2-(3-Fluoro-phenyl)-ethyl]-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 |
C26H29FN6
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| Molecular Weight |
444.558
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| Canonical SMILES |
CN1[C@@H](Cc2c[nH]c3ccc(cc23)-n2cnnc2)C[C@@H]2CN(CCc3cccc(F)c3)C[C@H]12
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| InChI |
InChI=1S/C26H29FN6/c1-31-23(10-19-13-28-25-6-5-22(12-24(19)25)33-16-29-30-17-33)11-20-14-32(15-26(20)31)8-7-18-3-2-4-21(27)9-18/h2-6,9,12-13,16-17,20,23,26,28H,7-8,10-11,14-15H2,1H3/t20-,23+,26+/m1/s1
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| InChIKey |
MYHMUTRJJUPFSG-SEIBCYHCSA-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