3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
AlkaPlorer ID: AK000940
Synonym: None
IUPAC Name: 3-cyano-5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
Structure
SMILES: C1CCN(C1)CCCNC(=O)C2=CC(=CC(=C2)C3=CC=CC=C3N4CCN(CC4)CCC5=CNC6=CC=CC=C65)C#N
InChI: InChI=1S/C35H40N6O/c36-25-27-22-29(24-30(23-27)35(42)37-13-7-16-39-14-5-6-15-39)32-9-2-4-11-34(32)41-20-18-40(19-21-41)17-12-28-26-38-33-10-3-1-8-31(28)33/h1-4,8-11,22-24,26,38H,5-7,12-21H2,(H,37,42)
InChIKey: YOQNKQZUYYPRKE-UHFFFAOYSA-N
Reference
The alkaloid pattern of Cytisophyllum sessilifolium (Fabaceae-Genisteae)
PubChem CID: 134816058
Source
Properties Information
Molecule Weight: 560.7460000000003
TPSA？: 78.4
MolLogP？: 5.286980000000005
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | N-lysine methyltransferase SMYD2 | EC50 | 270.0 | nM | 10.1021/acs.jmedchem.6b01303 |
| Homo sapiens | N-lysine methyltransferase SMYD2 | IC50 | 27.0 | nM | 10.1016/j.ejmech.2021.113213 |
| Homo sapiens | N-lysine methyltransferase SMYD2 | IC50 | 28.0 | nM | 10.1021/acs.jmedchem.6b01303 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | Activity | 30.0 | % | 10.1016/j.ejmech.2021.113213 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | FC | 4.0 | None | 10.1016/j.ejmech.2021.113213 |
| None | ADMET | CL | 21.0 | mL.min-1.g-1 | 10.1021/acs.jmedchem.6b01303 |
| None | ADMET | CL | 74.0 | mL.min-1.kg-1 | 10.1021/acs.jmedchem.6b01303 |
| None | ADMET | F | 18.0 | % | 10.1021/acs.jmedchem.6b01303 |
| None | ADMET | Fu | 0.038 | None | 10.1021/acs.jmedchem.6b01303 |
| None | ADMET | T1/2 | 5.0 | hr | 10.1021/acs.jmedchem.6b01303 |
| None | ADMET | Vdss | 68.0 | L.kg-1 | 10.1021/acs.jmedchem.6b01303 |
| None | No relevant target | Solubility | 396000.0 | nM | 10.1021/acs.jmedchem.6b01303 |