General Information of the Compound
| Compound ID |
CP0453425
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| Compound Name |
(S)-(2-Chloro-phenoxy)-[(S)-1-(2,6-dichloro-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
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| Structure |
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| Formula |
C30H23Cl3N2O4
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| Molecular Weight |
581.883
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| Canonical SMILES |
OC(=O)[C@@H](Oc1ccccc1Cl)[C@]1(NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc12)c1ccccc1
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| InChI |
InChI=1S/C30H23Cl3N2O4/c31-22-13-8-14-23(32)20(22)18-35-25-15-6-4-11-21(25)30(34-17-27(35)36,19-9-2-1-3-10-19)28(29(37)38)39-26-16-7-5-12-24(26)33/h1-16,28,34H,17-18H2,(H,37,38)/t28-,30+/m1/s1
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| InChIKey |
IVWIQIFWYAYEJU-DGPALRBDSA-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