General Information of the Compound
| Compound ID |
CP0448751
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| Compound Name |
2-[(3R,6S,9R,12R,15S)-6-[(2-cyano-1H-indol-3-yl)methyl]-12-(2-methylsulfanylpropan-2-yl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
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| Structure |
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| Formula |
C32H41N7O7S
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| Molecular Weight |
667.789
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| Canonical SMILES |
CSC(C)(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c([nH]c3ccccc23)C#N)NC(=O)[C@H](NC1=O)C(C)C
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| InChI |
InChI=1S/C32H41N7O7S/c1-16(2)25-29(44)35-20(13-18-17-9-6-7-10-19(17)34-22(18)15-33)27(42)36-21(14-24(40)41)31(46)39-12-8-11-23(39)28(43)38-26(30(45)37-25)32(3,4)47-5/h6-7,9-10,16,20-21,23,25-26,34H,8,11-14H2,1-5H3,(H,35,44)(H,36,42)(H,37,45)(H,38,43)(H,40,41)/t20-,21+,23-,25+,26+/m0/s1
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| InChIKey |
ZAKOLOWBBBGFHG-YHWCJKPGSA-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
Protein ID: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor