General Information of the Compound
| Compound ID |
CP0430304
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| Compound Name |
(S)-[(S)-1-(2-Chloro-6-fluoro-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(3,5-dimethyl-phenoxy)-acetic acid
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| Structure |
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| Formula |
C32H28ClFN2O4
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| Molecular Weight |
559.037
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| Canonical SMILES |
Cc1cc(C)cc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(F)cccc3Cl)c3ccccc23)c2ccccc2)c1
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| InChI |
InChI=1S/C32H28ClFN2O4/c1-20-15-21(2)17-23(16-20)40-30(31(38)39)32(22-9-4-3-5-10-22)25-11-6-7-14-28(25)36(29(37)18-35-32)19-24-26(33)12-8-13-27(24)34/h3-17,30,35H,18-19H2,1-2H3,(H,38,39)/t30-,32+/m1/s1
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| InChIKey |
GQTAIGFWINAVHA-BHYZAODMSA-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