General Information of the Compound
| Compound ID |
CP0410884
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| Compound Name |
1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one
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| Structure |
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| Formula |
C37H46N4O3
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| Molecular Weight |
594.8
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| Canonical SMILES |
O=C(CCCCCCN1CCN(CC1)c1ccccc1-c1ccccc1)N1Cc2ccccc2C[C@H]1C(=O)N1CCOCC1
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| InChI |
InChI=1S/C37H46N4O3/c42-36(41-29-32-15-8-7-14-31(32)28-35(41)37(43)40-24-26-44-27-25-40)18-6-1-2-11-19-38-20-22-39(23-21-38)34-17-10-9-16-33(34)30-12-4-3-5-13-30/h3-5,7-10,12-17,35H,1-2,6,11,18-29H2/t35-/m0/s1
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| InChIKey |
KDGTZQSMJGIXJK-DHUJRADRSA-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00941, 5-hydroxytryptamine receptor 7