General Information of the Compound
| Compound ID |
CP0453075
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| Compound Name |
(S)-(3,5-Dimethoxy-phenoxy)-((S)-8-methoxy-1-methyl-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 |
C27H28N2O7
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| Molecular Weight |
492.528
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| Canonical SMILES |
COc1ccc2c(c1)N(C)C(=O)CN[C@@]2([C@H](Oc1cc(OC)cc(OC)c1)C(O)=O)c1ccccc1
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| InChI |
InChI=1S/C27H28N2O7/c1-29-23-15-18(33-2)10-11-22(23)27(28-16-24(29)30,17-8-6-5-7-9-17)25(26(31)32)36-21-13-19(34-3)12-20(14-21)35-4/h5-15,25,28H,16H2,1-4H3,(H,31,32)/t25-,27+/m1/s1
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| InChIKey |
QTZAGXZFDQCJKV-VPUSJEBWSA-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