General Information of the Compound
| Compound ID |
CP0958788
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| Compound Name |
N-[2-((R)-2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethylamino)-2-oxoethyl]-2-cyano-3-phenylpropanamide
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| Formula |
C40H39N7O3
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| Molecular Weight |
665.798
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C#N)Cc2ccccc2)cc1
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| InChI |
InChI=1S/C40H39N7O3/c1-50-33-19-16-30(17-20-33)27-47-37(21-18-28-10-4-2-5-11-28)45-46-39(47)36(23-32-25-42-35-15-9-8-14-34(32)35)44-38(48)26-43-40(49)31(24-41)22-29-12-6-3-7-13-29/h2-17,19-20,25,31,36,42H,18,21-23,26-27H2,1H3,(H,43,49)(H,44,48)/t31?,36-/m1/s1
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| InChIKey |
MHPFCDFXIDXFQK-LCFKAPMVSA-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