Molecule

5-[2-[4-[2-(1~{h}-Indol-3-Yl)ethyl]piperazin-1-Yl]phenyl]-~{n}-(3-Pyrrolidin-1-Ylpropyl)pyridine-3-Carboxamide

AlkaPlorer ID: AK008531

Synonym: None

IUPAC Name: 5-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

Structure

SMILES: C1CCN(C1)CCCNC(=O)C2=CN=CC(=C2)C3=CC=CC=C3N4CCN(CC4)CCC5=CNC6=CC=CC=C65

InChI: InChI=1S/C33H40N6O/c40-33(35-13-7-16-37-14-5-6-15-37)28-22-27(23-34-24-28)30-9-2-4-11-32(30)39-20-18-38(19-21-39)17-12-26-25-36-31-10-3-1-8-29(26)31/h1-4,8-11,22-25,36H,5-7,12-21H2,(H,35,40)

InChIKey: VCPDGNYFXJYJFB-UHFFFAOYSA-N

Reference

Alkaloids of the genus Poecilanthe (Leguminosae: Papilionoideae)

PubChem CID: 122705799

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Lebeckia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cytisophyllum sessilifolium	Cytisophyllum	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Poecilanthe	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Lebeckia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 536.7240000000004

TPSA？: 67.5

MolLogP？: 4.810300000000003

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	HCT-116	Activity	nan	None	10.1021/acs.jmedchem.6b01303
Homo sapiens	N-lysine methyltransferase SMYD2	EC50	1020.0	nM	10.1021/acs.jmedchem.6b01303
Homo sapiens	N-lysine methyltransferase SMYD2	IC50	17.0	nM	10.1016/j.ejmech.2021.113213
Homo sapiens	N-lysine methyltransferase SMYD2	IC50	17.0	nM	10.1021/acs.jmedchem.6b01303
Homo sapiens	N-lysine methyltransferase SMYD2	IC50	2430.0	nM	10.1021/acs.jmedchem.6b01303
Homo sapiens	N-lysine methyltransferase SMYD2	IC50	13260.0	nM	10.1021/acs.jmedchem.6b01303
Homo sapiens	N-lysine methyltransferase SMYD2	Ratio IC50	2.0	None	10.1021/acs.jmedchem.6b01303
Homo sapiens	RKO	Activity	nan	None	10.1021/acs.jmedchem.6b01303
Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	30.0	%	10.1016/j.ejmech.2021.113213
None	ADMET	Fu	0.17	None	10.1021/acs.jmedchem.6b01303
None	No relevant target	Solubility	858000.0	nM	10.1021/acs.jmedchem.6b01303
None	Unchecked	Activity	nan	None	10.1021/acs.jmedchem.6b01303