General Information of the Compound
| Compound ID |
CP0453464
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| Compound Name |
(S)-[(S)-1-(2,6-Dichloro-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4-isopropyl-phenoxy)-acetic acid
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| Structure |
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| Formula |
C33H30Cl2N2O4
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| Molecular Weight |
589.519
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| Canonical SMILES |
CC(C)c1ccc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc23)c2ccccc2)cc1
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| InChI |
InChI=1S/C33H30Cl2N2O4/c1-21(2)22-15-17-24(18-16-22)41-31(32(39)40)33(23-9-4-3-5-10-23)26-11-6-7-14-29(26)37(30(38)19-36-33)20-25-27(34)12-8-13-28(25)35/h3-18,21,31,36H,19-20H2,1-2H3,(H,39,40)/t31-,33+/m1/s1
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| InChIKey |
ZSKGACAIGPYCKP-VTIYRKAUSA-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