General Information of the Compound
| Compound ID |
CP0502121
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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]-(2-methoxy-phenoxy)-acetic acid
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| Structure |
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| Formula |
C31H26Cl2N2O5
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| Molecular Weight |
577.464
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| Canonical SMILES |
COc1ccccc1O[C@H](C(O)=O)[C@]1(NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc12)c1ccccc1
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| InChI |
InChI=1S/C31H26Cl2N2O5/c1-39-26-16-7-8-17-27(26)40-29(30(37)38)31(20-10-3-2-4-11-20)22-12-5-6-15-25(22)35(28(36)18-34-31)19-21-23(32)13-9-14-24(21)33/h2-17,29,34H,18-19H2,1H3,(H,37,38)/t29-,31+/m1/s1
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| InChIKey |
UFFWCFPJRRIUKB-VEEOACQBSA-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