General Information of the Compound
| Compound ID |
CP0910646
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| Compound Name |
(1R)-1-(2-((S)-4-(6-cyanonaphthalen-1-yl)-2-methylpiperazin-1-yl)ethyl)-1,3,7,7a-tetrahydroisobenzofuran-5-carboxamide
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| Structure |
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| Formula |
C27H28N4O2
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| Molecular Weight |
440.547
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| Canonical SMILES |
C[C@H]1CN(c2cccc3cc(C#N)ccc23)CCN1CC[C@H]1OCc2cc(C(N)=O)ccc21
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| InChI |
InChI=1S/C27H28N4O2/c1-18-16-31(25-4-2-3-20-13-19(15-28)5-7-23(20)25)12-11-30(18)10-9-26-24-8-6-21(27(29)32)14-22(24)17-33-26/h2-8,13-14,18,26H,9-12,16-17H2,1H3,(H2,29,32)/t18-,26+/m0/s1
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| InChIKey |
UXFUUSSXWKKNGT-HFJWLAOPSA-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: PT01202, 5-hydroxytryptamine receptor 1B
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D
Protein ID: PT00871, Sodium-dependent serotonin transporter