General Information of the Compound
| Compound ID |
CP0229064
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-benzonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C16H17N3S
|
||||||||||||||||||
| Molecular Weight |
283.4
|
||||||||||||||||||
| Canonical SMILES |
CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
UVWLEPXXYOYDGR-UHFFFAOYSA-N
|
||||||||||||||||||
| CAS |
627490-01-1
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00891, Sodium-dependent serotonin transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter