General Information of the Compound
| Compound ID |
CP0453034
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| Compound Name |
2-N-(Isopropyl)amino-1-(4-methylthiophenyl)butane
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| Synonyms |
2-N-(Isopropyl)amino-1-(4-methylthiophenyl)butane
CHEMBL1077899
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| Structure |
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| Formula |
C14H23NS
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| Molecular Weight |
237.412
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| Canonical SMILES |
CCC(Cc1ccc(SC)cc1)NC(C)C
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| InChI |
InChI=1S/C14H23NS/c1-5-13(15-11(2)3)10-12-6-8-14(16-4)9-7-12/h6-9,11,13,15H,5,10H2,1-4H3
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| InChIKey |
JPJSEWJNHDIYAS-UHFFFAOYSA-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: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT00891, Sodium-dependent serotonin transporter
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000004 | SH-SY5Y | Homo sapiens (Human) | 1 |
| 1 |
EC50 = 338844.16 nM
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| CL000006 | HEK293 | Homo sapiens (Human) | 1 |
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EC50 = 17378.01 nM
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Clinical Information about the Compound