General Information of the Compound
| Compound ID |
CP0376484
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| Compound Name |
2-[(3R,6S,9R,12S,15S)-12-cyclopentyl-9-cyclopropyl-6-[(2-methyl-1H-indol-3-yl)methyl]-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 |
C33H42N6O7
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| Molecular Weight |
634.734
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| Canonical SMILES |
Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC1=O)C1CCCC1)C1CC1
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| InChI |
InChI=1S/C33H42N6O7/c1-17-21(20-9-4-5-10-22(20)34-17)15-23-29(42)36-24(16-26(40)41)33(46)39-14-6-11-25(39)30(43)37-27(18-7-2-3-8-18)32(45)38-28(19-12-13-19)31(44)35-23/h4-5,9-10,18-19,23-25,27-28,34H,2-3,6-8,11-16H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,38,45)(H,40,41)/t23-,24+,25-,27-,28+/m0/s1
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| InChIKey |
DURQGRPWKJTJCL-YTFMROOWSA-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