General Information of the Compound
| Compound ID |
CP0578159
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| Compound Name |
(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
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| Structure |
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| Formula |
C33H38N4O3
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| Molecular Weight |
538.692
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| Canonical SMILES |
CCn1nnc2c(C)c(ccc12)[C@@H]([C@H](C)C(O)=O)c1ccc2CCN(Cc2c1)C(=O)c1c(C)c(C)cc(C)c1C
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| InChI |
InChI=1S/C33H38N4O3/c1-8-37-28-12-11-27(22(6)31(28)34-35-37)30(23(7)33(39)40)25-10-9-24-13-14-36(17-26(24)16-25)32(38)29-20(4)18(2)15-19(3)21(29)5/h9-12,15-16,23,30H,8,13-14,17H2,1-7H3,(H,39,40)/t23-,30-/m0/s1
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| InChIKey |
JUBFIKLKLFGJNP-JHOBJCJYSA-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