General Information of the Compound
| Compound ID |
CP0452744
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| Compound Name |
[(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,4-benzoxazin-4-yl)methanone
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| Structure |
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| Formula |
C17H16N2O2S
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| Molecular Weight |
312.394
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| Canonical SMILES |
NC[C@@H]1C[C@@]1(C(=O)N1C=COc2ccccc12)c1ccsc1
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| InChI |
InChI=1S/C17H16N2O2S/c18-10-13-9-17(13,12-5-8-22-11-12)16(20)19-6-7-21-15-4-2-1-3-14(15)19/h1-8,11,13H,9-10,18H2/t13-,17+/m0/s1
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| InChIKey |
FYGDANPUVIMKMO-SUMWQHHRSA-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: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter