General Information of the Compound
| Compound ID |
CP0395445
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| Compound Name |
2-[(3R,6S,9R,12S,15S)-6-[(2-bromo-1H-indol-3-yl)methyl]-12-cyclopentyl-9-cyclopropyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
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| Structure |
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| Formula |
C32H39BrN6O7
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| Molecular Weight |
699.603
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| Canonical SMILES |
OC(=O)C[C@H]1NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C1CCCC1)C1CC1
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| InChI |
InChI=1S/C32H39BrN6O7/c33-27-19(18-8-3-4-9-20(18)34-27)14-21-28(42)36-22(15-24(40)41)32(46)39-13-5-10-23(39)29(43)37-25(16-6-1-2-7-16)31(45)38-26(17-11-12-17)30(44)35-21/h3-4,8-9,16-17,21-23,25-26,34H,1-2,5-7,10-15H2,(H,35,44)(H,36,42)(H,37,43)(H,38,45)(H,40,41)/t21-,22+,23-,25-,26+/m0/s1
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| InChIKey |
OBNJEEOFTPJHQY-RPEQPCMISA-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