General Information of the Compound
| Compound ID |
CP0439383
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| Compound Name |
1-{(1R,2R)-2-[(R)-5-Chloro-2-(4-phenyl-butyl)-2,3-dihydro-benzofuran-4-yl]-cyclopropylmethyl}-3-ethyl-urea
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| Structure |
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| Formula |
C25H31ClN2O2
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| Molecular Weight |
426.988
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| Canonical SMILES |
CCNC(=O)NC[C@@H]1C[C@H]1c1c2C[C@@H](CCCCc3ccccc3)Oc2ccc1Cl
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| InChI |
InChI=1S/C25H31ClN2O2/c1-2-27-25(29)28-16-18-14-20(18)24-21-15-19(30-23(21)13-12-22(24)26)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13,18-20H,2,6-7,10-11,14-16H2,1H3,(H2,27,28,29)/t18-,19+,20+/m0/s1
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| InChIKey |
PYZDDNCOVWNABU-XUVXKRRUSA-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