General Information of the Compound
| Compound ID |
CP0384710
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| Compound Name |
(S)-(4,6-Diethyl-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 |
C26H28N4O4
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| Molecular Weight |
460.534
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| Canonical SMILES |
CCc1cc(CC)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(C)c3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C26H28N4O4/c1-4-18-15-19(5-2)29-25(28-18)34-23(24(32)33)26(17-11-7-6-8-12-17)20-13-9-10-14-21(20)30(3)22(31)16-27-26/h6-15,23,27H,4-5,16H2,1-3H3,(H,32,33)/t23-,26+/m1/s1
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| InChIKey |
TVTJICVMTXUAKS-BVAGGSTKSA-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