General Information of the Compound
| Compound ID |
CP0398518
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
Benzyl-methyl-{(S)-1-[2-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-ethyl]-pyrrolidin-3-ylmethyl}-amine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H30N6
|
||||||||||||||||||
| Molecular Weight |
414.557
|
||||||||||||||||||
| Canonical SMILES |
CN(C[C@@H]1CCN(CCc2c[nH]c3ccc(cc23)-n2cnnc2)C1)Cc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H30N6/c1-29(15-20-5-3-2-4-6-20)16-21-9-11-30(17-21)12-10-22-14-26-25-8-7-23(13-24(22)25)31-18-27-28-19-31/h2-8,13-14,18-19,21,26H,9-12,15-17H2,1H3/t21-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KMLVACYJGWFFAW-NRFANRHFSA-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 | |||||||||||||||||||
| 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: PT01202, 5-hydroxytryptamine receptor 1B
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D