General Information of the Compound
| Compound ID |
CP0424338
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| Compound Name |
(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-yl}ethyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C35H37N7O2
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| Molecular Weight |
587.728
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1
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| InChI |
InChI=1S/C35H37N7O2/c1-44-26-15-12-23(13-16-26)22-42-33(17-14-24-20-37-29-9-4-2-7-27(24)29)40-41-34(42)32(39-35(43)31-11-6-18-36-31)19-25-21-38-30-10-5-3-8-28(25)30/h2-5,7-10,12-13,15-16,20-21,31-32,36-38H,6,11,14,17-19,22H2,1H3,(H,39,43)/t31-,32+/m0/s1
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| InChIKey |
DSKXYHYADVMGDR-AJQTZOPKSA-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