General Information of the Compound
| Compound ID |
CP0368363
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| Compound Name |
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
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| Structure |
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| Formula |
C25H26F3N3O4
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| Molecular Weight |
489.494
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| Canonical SMILES |
CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C25H26F3N3O4/c1-2-35-23(33)20-15-30(11-10-18(20)16-6-5-7-17(14-16)25(26,27)28)12-13-31-22(32)19-8-3-4-9-21(19)29-24(31)34/h3-9,14,18,20H,2,10-13,15H2,1H3,(H,29,34)/t18-,20-/m1/s1
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| InChIKey |
SMJPJSDEOFDSNC-UYAOXDASSA-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01929, Synaptic vesicular amine transporter