General Information of the Compound
| Compound ID |
CP0490406
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| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(2-hydroxy-ethyl)-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 |
C25H26N4O5
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| Molecular Weight |
462.506
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(CCO)c3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C25H26N4O5/c1-16-14-17(2)28-24(27-16)34-22(23(32)33)25(18-8-4-3-5-9-18)19-10-6-7-11-20(19)29(12-13-30)21(31)15-26-25/h3-11,14,22,26,30H,12-13,15H2,1-2H3,(H,32,33)/t22-,25+/m1/s1
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| InChIKey |
TUTZGEFUGWQBKP-RDGATRHJSA-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