General Information of the Compound
| Compound ID |
CP0418845
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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]-m-tolyloxy-acetic acid
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| Structure |
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| Formula |
C31H26Cl2N2O4
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| Molecular Weight |
561.465
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| Canonical SMILES |
Cc1cccc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc23)c2ccccc2)c1
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| InChI |
InChI=1S/C31H26Cl2N2O4/c1-20-9-7-12-22(17-20)39-29(30(37)38)31(21-10-3-2-4-11-21)24-13-5-6-16-27(24)35(28(36)18-34-31)19-23-25(32)14-8-15-26(23)33/h2-17,29,34H,18-19H2,1H3,(H,37,38)/t29-,31+/m1/s1
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| InChIKey |
NVONIBWWXNXALH-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