General Information of the Compound
| Compound ID |
CP0399641
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| Compound Name |
6-[4-(2-phenylphenyl)piperazin-1-yl]-1-[(3S)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
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| Structure |
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| Formula |
C37H46N4O2
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| Molecular Weight |
578.801
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| Canonical SMILES |
O=C(CCCCCN1CCN(CC1)c1ccccc1-c1ccccc1)N1Cc2ccccc2C[C@H]1C(=O)N1CCCCC1
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| InChI |
InChI=1S/C37H46N4O2/c42-36(41-29-32-17-8-7-16-31(32)28-35(41)37(43)40-22-12-3-13-23-40)20-6-2-11-21-38-24-26-39(27-25-38)34-19-10-9-18-33(34)30-14-4-1-5-15-30/h1,4-5,7-10,14-19,35H,2-3,6,11-13,20-29H2/t35-/m0/s1
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| InChIKey |
DOWMDQVQVVIGRQ-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