General Information of the Compound
| Compound ID |
CP0456960
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| Compound Name |
(S)-((S)-8-Chloro-1-methyl-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl)-(3,5-dimethoxy-phenoxy)-acetic acid
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| Structure |
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| Formula |
C26H25ClN2O6
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| Molecular Weight |
496.947
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| Canonical SMILES |
COc1cc(OC)cc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(C)c3cc(Cl)ccc23)c2ccccc2)c1
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| InChI |
InChI=1S/C26H25ClN2O6/c1-29-22-11-17(27)9-10-21(22)26(28-15-23(29)30,16-7-5-4-6-8-16)24(25(31)32)35-20-13-18(33-2)12-19(14-20)34-3/h4-14,24,28H,15H2,1-3H3,(H,31,32)/t24-,26+/m1/s1
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| InChIKey |
PPOOJIQTAPLDLF-RSXGOPAZSA-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