General Information of the Compound
| Compound ID |
CP0717047
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| Compound Name |
3-(1H-Indol-3-yl)-2-(2-mercaptomethyl-3-naphthalen-2-yl-butyrylamino)-propionic acid
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| Structure |
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| Formula |
C26H26N2O3S
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| Molecular Weight |
446.572
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| Canonical SMILES |
CC(c1ccc2ccccc2c1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
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| InChI |
InChI=1S/C26H26N2O3S/c1-16(18-11-10-17-6-2-3-7-19(17)12-18)22(15-32)25(29)28-24(26(30)31)13-20-14-27-23-9-5-4-8-21(20)23/h2-12,14,16,22,24,27,32H,13,15H2,1H3,(H,28,29)(H,30,31)
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| InChIKey |
HJQAHFSQODKSPR-UHFFFAOYSA-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