General Information of the Compound
| Compound ID |
CP0916657
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| Compound Name |
Benzofuran-2-carboxylic acid ((S)-1-{(R)-1-[4-(3-dimethylamino-propoxy)-benzyl]-pyrrolidin-3-ylcarbamoyl}-3-methyl-butyl)-amide
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| Structure |
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| Formula |
C31H42N4O4
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| Molecular Weight |
534.701
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
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| InChI |
InChI=1S/C31H42N4O4/c1-22(2)18-27(33-31(37)29-19-24-8-5-6-9-28(24)39-29)30(36)32-25-14-16-35(21-25)20-23-10-12-26(13-11-23)38-17-7-15-34(3)4/h5-6,8-13,19,22,25,27H,7,14-18,20-21H2,1-4H3,(H,32,36)(H,33,37)/t25-,27-/m0/s1
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| InChIKey |
ACPARYNPKYAYQD-BDYUSTAISA-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