General Information of the Compound
| Compound ID |
CP0918803
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| Compound Name |
(S)-6-[(S)-Carboxy-(4,6-dimethyl-pyrimidin-2-yloxy)-methyl]-6-phenyl-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene-1-carboxylic acid
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| Structure |
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| Formula |
C26H24N6O5
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| Molecular Weight |
500.515
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCc3nnc(CC(=O)O)n3-c3ccccc32)n1
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| InChI |
InChI=1S/C26H24N6O5/c1-15-12-16(2)29-25(28-15)37-23(24(35)36)26(17-8-4-3-5-9-17)18-10-6-7-11-19(18)32-20(13-22(33)34)30-31-21(32)14-27-26/h3-12,23,27H,13-14H2,1-2H3,(H,33,34)(H,35,36)/t23-,26+/m1/s1
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| InChIKey |
AVUMTAXWDOUGCR-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