General Information of the Compound
| Compound ID |
CP0428535
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| Compound Name |
(S)-(4,6-Dimethoxy-pyrimidin-2-yloxy)-((S)-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 |
C24H24N4O6
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| Molecular Weight |
464.478
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| Canonical SMILES |
COc1cc(OC)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(C)c3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C24H24N4O6/c1-28-17-12-8-7-11-16(17)24(25-14-20(28)29,15-9-5-4-6-10-15)21(22(30)31)34-23-26-18(32-2)13-19(27-23)33-3/h4-13,21,25H,14H2,1-3H3,(H,30,31)/t21-,24+/m1/s1
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| InChIKey |
IGKCOJUPPUGBIE-QPPBQGQZSA-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