General Information of the Compound
| Compound ID |
CP0370076
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| Compound Name |
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-thiophen-2-ylpiperidine-3-carboxylate
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| Structure |
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| Formula |
C22H25N3O4S
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| Molecular Weight |
427.526
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| Canonical SMILES |
CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccs1
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| InChI |
InChI=1S/C22H25N3O4S/c1-2-29-21(27)17-14-24(10-9-15(17)19-8-5-13-30-19)11-12-25-20(26)16-6-3-4-7-18(16)23-22(25)28/h3-8,13,15,17H,2,9-12,14H2,1H3,(H,23,28)/t15-,17+/m0/s1
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| InChIKey |
XZQNOBUSPQZRBM-DOTOQJQBSA-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