General Information of the Compound
| Compound ID |
CP0876644
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| Compound Name |
(1R)-1-(2-((S)-4-(6-fluoronaphthalen-1-yl)-2-methylpiperazin-1-yl)ethyl)-1,3,7,7a-tetrahydroisobenzofuran-5-carboxamide
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| Structure |
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| Formula |
C26H28FN3O2
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| Molecular Weight |
433.527
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| Canonical SMILES |
C[C@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCc2cc(C(N)=O)ccc21
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| InChI |
InChI=1S/C26H28FN3O2/c1-17-15-30(24-4-2-3-18-14-21(27)6-8-22(18)24)12-11-29(17)10-9-25-23-7-5-19(26(28)31)13-20(23)16-32-25/h2-8,13-14,17,25H,9-12,15-16H2,1H3,(H2,28,31)/t17-,25+/m0/s1
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| InChIKey |
IEEIKXULGHBDHP-SSOJOUAXSA-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: PT01202, 5-hydroxytryptamine receptor 1B
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D
Protein ID: PT00871, Sodium-dependent serotonin transporter