General Information of the Compound
| Compound ID |
CP0435195
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| Compound Name |
(3S)-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
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| Structure |
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| Formula |
C35H40N6O
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| Molecular Weight |
560.746
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| Canonical SMILES |
CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
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| InChI |
InChI=1S/C35H40N6O/c1-2-25-14-16-27(17-15-25)24-41-33(19-18-26-9-4-3-5-10-26)39-40-34(41)32(38-35(42)28-11-8-20-36-22-28)21-29-23-37-31-13-7-6-12-30(29)31/h3-7,9-10,12-17,23,28,32,36-37H,2,8,11,18-22,24H2,1H3,(H,38,42)/t28-,32+/m0/s1
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| InChIKey |
SINROGNKCLMROR-GMCHKSTQSA-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