General Information of the Compound
| Compound ID |
CP0485429
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| Compound Name |
(S)-1-(2-((S)-4-(6-fluoronaphthalen-2-yl)-2-methylpiperazin-1-yl)ethyl)isochroman-6-carboxamide
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| Structure |
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| Formula |
C27H30FN3O2
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| Molecular Weight |
447.554
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| Canonical SMILES |
C[C@H]1CN(CCN1CC[C@@H]1OCCc2cc(ccc12)C(N)=O)c1ccc2cc(F)ccc2c1
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| InChI |
InChI=1S/C27H30FN3O2/c1-18-17-31(24-6-3-19-15-23(28)5-2-20(19)16-24)12-11-30(18)10-8-26-25-7-4-22(27(29)32)14-21(25)9-13-33-26/h2-7,14-16,18,26H,8-13,17H2,1H3,(H2,29,32)/t18-,26-/m0/s1
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| InChIKey |
RRWISUYOSRHAFZ-QYBDOPJKSA-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