General Information of the Compound
| Compound ID |
CP0576309
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H41N5OS
|
||||||||||||||||||
| Molecular Weight |
579.814
|
||||||||||||||||||
| Canonical SMILES |
O=C(CCC1CCN(Cc2ccsc2)CC1)c1ccc(cc1)N1CCN(CCCc2c[nH]c3ccc(cc23)C#N)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H41N5OS/c36-23-28-3-9-34-33(22-28)31(24-37-34)2-1-14-38-17-19-40(20-18-38)32-7-5-30(6-8-32)35(41)10-4-27-11-15-39(16-12-27)25-29-13-21-42-26-29/h3,5-9,13,21-22,24,26-27,37H,1-2,4,10-12,14-20,25H2
Show/Hide
|
||||||||||||||||||
| InChIKey |
RTULGPVETKENAF-UHFFFAOYSA-N
|
||||||||||||||||||
| 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 | |||||||||||||||||||
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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00871, Sodium-dependent serotonin transporter