General Information of the Compound
| Compound ID |
CP0455422
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| Compound Name |
(S)-6-[(S)-Carboxy-(4,6-dimethyl-pyrimidin-2-yloxy)-methyl]-1-methyl-6-phenyl-5,6-dihydro-4H-2,5,10b-triaza-benzo[e]azulene-3-carboxylic acid
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| Structure |
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| Formula |
C27H25N5O5
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| Molecular Weight |
499.527
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| Canonical SMILES |
Cc1nc(C(O)=O)c2CN[C@@]([C@H](Oc3nc(C)cc(C)n3)C(O)=O)(c3ccccc3)c3ccccc3-n12
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| InChI |
InChI=1S/C27H25N5O5/c1-15-13-16(2)30-26(29-15)37-23(25(35)36)27(18-9-5-4-6-10-18)19-11-7-8-12-20(19)32-17(3)31-22(24(33)34)21(32)14-28-27/h4-13,23,28H,14H2,1-3H3,(H,33,34)(H,35,36)/t23-,27+/m1/s1
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| InChIKey |
JGCMJLQTOLPTCY-KCWPFWIISA-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