General Information of the Compound
| Compound ID |
CP0329618
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| Compound Name |
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-ethoxycarbonylphenyl)piperidine-3-carboxylate
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| Structure |
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| Formula |
C27H31N3O6
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| Molecular Weight |
493.56
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| Canonical SMILES |
CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)C(=O)OCC
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| InChI |
InChI=1S/C27H31N3O6/c1-3-35-25(32)19-11-9-18(10-12-19)20-13-14-29(17-22(20)26(33)36-4-2)15-16-30-24(31)21-7-5-6-8-23(21)28-27(30)34/h5-12,20,22H,3-4,13-17H2,1-2H3,(H,28,34)/t20-,22-/m1/s1
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| InChIKey |
XHCRFTMDFBOFDU-IFMALSPDSA-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