Molecule

7-[3-(Dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine

AlkaPlorer ID: AK004483

Synonym: None

IUPAC Name: 7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine

Structure

SMILES: CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)C)OC)OCCCN(C)C

InChI: InChI=1S/C26H43N7O2/c1-30(2)10-7-17-35-24-19-22-21(18-23(24)34-5)25(27-20-8-13-32(4)14-9-20)29-26(28-22)33-12-6-11-31(3)15-16-33/h18-20H,6-17H2,1-5H3,(H,27,28,29)

InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N

Reference

Two New Diterpenoid Alkaloids from Aconitum palmatum

PubChem CID: 44251522

CAS: 1197196-48-7

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Acer palmatum	Acer	Sapindaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Murraya koenigii	Murraya	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	Pseudomonadati	Bacteria
Helicobacter pylori	Helicobacter	Helicobacteraceae	Campylobacterales	Epsilonproteobacteria	Campylobacterota	Pseudomonadati	Bacteria

Properties Information

Molecule Weight: 485.6770000000005

TPSA？: 69.23

MolLogP？: 2.616900000000002

Number of H-Donors: 1

Number of H-Acceptors: 9

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	DNA polymerase iota	Potency	50118.7	nM	None
Homo sapiens	Flap endonuclease 1	Potency	22387.2	nM	None
Homo sapiens	HepG2	IC50	nan	None	10.1039/C7MD00052A
Homo sapiens	Histamine H1 receptor	Inhibition	31.0	%	10.1021/jm901543m
Homo sapiens	Histone deacetylase 6	Inhibition	-24.45	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	-0.33	%	10.6019/CHEMBL4808148
Homo sapiens	Histone-lysine N-methyltransferase EHMT1/EHMT2	Activity	98.0	%	10.1016/j.bmcl.2019.06.012
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Activity	nan	None	10.1021/jm901543m
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	IC50	15.0	nM	10.1016/j.bmc.2011.01.029
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	IC50	15.0	nM	10.1016/j.bmc.2016.09.071
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	IC50	15.0	nM	10.1021/jm901543m
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	IC50	43.0	nM	10.1021/jm200903z
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	IC50	43.0	nM	10.1039/C7MD00052A
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	IC50	57.0	nM	10.1039/C7MD00052A
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	IC50	60.0	nM	10.1016/j.bmcl.2019.06.012
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	IC50	5000.0	nM	10.1021/jm200903z
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	IC50	43000.0	nM	10.1021/jm100478y
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	IC50	57000.0	nM	10.1021/jm100478y
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Kd	23.0	nM	10.1021/jm100478y
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Kd	23.0	nM	10.1021/jm901543m
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Ki	2.6	nM	10.1016/j.bmc.2016.09.071
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Ki	2.6	nM	10.1016/j.ejmech.2012.08.010
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Potency	45746.1	nM	None
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 5	IC50	20.0	nM	10.1021/jm901543m
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 5	IC50	23.0	nM	10.1016/j.bmcl.2019.06.012
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 5	IC50	50.0	nM	10.1021/jm100478y
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 5	IC50	58.0	nM	10.1021/jm100478y
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 5	IC50	58.0	nM	10.1021/jm901543m
Homo sapiens	Histone-lysine N-methyltransferase SETD7	IC50	40000.0	nM	10.1021/jm100478y
Homo sapiens	MDA-MB-231	EC50	34000.0	nM	10.1021/jm200903z
Homo sapiens	Muscarinic acetylcholine receptor M2	Inhibition	82.0	%	10.1021/jm901543m
Homo sapiens	N-lysine methyltransferase SETD8	IC50	40000.0	nM	10.1021/jm100478y
Homo sapiens	Protein arginine N-methyltransferase 3	IC50	40000.0	nM	10.1021/jm100478y
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	12589.3	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	35481.3	nM	None
Plasmodium falciparum	Plasmodium falciparum	IC50	2000.0	nM	10.1039/C7MD00052A
Rattus norvegicus	Thioredoxin reductase 1, cytoplasmic	Potency	25118.9	nM	None
Rattus norvegicus	Thioredoxin reductase 1, cytoplasmic	Potency	50118.7	nM	None
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	8.96	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	18.04	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-1.2	%	10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-0.1	%	10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	0.04	%	10.6019/CHEMBL4495565
None	Unchecked	IC50	57000.0	nM	10.1021/jm100478y
None	Unchecked	Potency	22387.2	nM	None
None	Unchecked	Ratio IC50	2.61	None	10.1016/j.bmcl.2019.06.012
None	Unchecked	Ratio IC50	nan	None	10.1039/C7MD00052A
None	Unchecked	Selectivity ratio	1000.0	None	10.1021/jm901543m