General Information of the Compound
| Compound ID |
CP0429723
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| Compound Name |
US9085531, 84
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| Structure |
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| Formula |
C24H23N3OS
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| Molecular Weight |
401.535
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| Canonical SMILES |
COc1c(ccc2sccc12)C1CN(C)Cc2cc(ccc12)-c1ccc(C)nn1
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| InChI |
InChI=1S/C24H23N3OS/c1-15-4-8-22(26-25-15)16-5-6-18-17(12-16)13-27(2)14-21(18)19-7-9-23-20(10-11-29-23)24(19)28-3/h4-12,21H,13-14H2,1-3H3
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| InChIKey |
TWKWOGUGCQDBEG-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: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter