General Information of the Compound
| Compound ID |
CP0454972
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| Compound Name |
2-amino-N-[(1R)-1-{4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]acetamide
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| Structure |
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| Formula |
C31H34N6O3
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| Molecular Weight |
538.652
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)c(OC)c1
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| InChI |
InChI=1S/C31H34N6O3/c1-39-24-14-13-22(28(17-24)40-2)20-37-29(15-12-21-8-4-3-5-9-21)35-36-31(37)27(34-30(38)18-32)16-23-19-33-26-11-7-6-10-25(23)26/h3-11,13-14,17,19,27,33H,12,15-16,18,20,32H2,1-2H3,(H,34,38)/t27-/m1/s1
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| InChIKey |
UBXHWKKKGGECRZ-HHHXNRCGSA-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