General Information of the Compound
| Compound ID |
CP0496089
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| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(3,4,5-trifluoro-benzyl)-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 |
C30H25F3N4O4
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| Molecular Weight |
562.548
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3cc(F)c(F)c(F)c3)c3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C30H25F3N4O4/c1-17-12-18(2)36-29(35-17)41-27(28(39)40)30(20-8-4-3-5-9-20)21-10-6-7-11-24(21)37(25(38)15-34-30)16-19-13-22(31)26(33)23(32)14-19/h3-14,27,34H,15-16H2,1-2H3,(H,39,40)/t27-,30+/m1/s1
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| InChIKey |
JNUYVBGNCBJGHQ-OFSOJUDTSA-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