General Information of the Compound
| Compound ID |
CP0500813
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| Compound Name |
1-Ethyl-3-{(S)-1-[2-(4-phenyl-butyl)-benzofuran-4-yl]-pyrrolidin-3-yl}-urea
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| Structure |
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| Formula |
C25H31N3O2
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| Molecular Weight |
405.542
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| Canonical SMILES |
CCNC(=O)N[C@H]1CCN(C1)c1cccc2oc(CCCCc3ccccc3)cc12
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| InChI |
InChI=1S/C25H31N3O2/c1-2-26-25(29)27-20-15-16-28(18-20)23-13-8-14-24-22(23)17-21(30-24)12-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,13-14,17,20H,2,6-7,11-12,15-16,18H2,1H3,(H2,26,27,29)/t20-/m0/s1
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| InChIKey |
CYFFUVJFCPIIJE-FQEVSTJZSA-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: PT01843, Melatonin receptor type 1A
Protein ID: PT02174, Melatonin receptor type 1B