Molecule

Preclathridine A

AlkaPlorer ID: AK052067

Synonym: 4-(1,3-Benzodioxol-5-ylmethyl)-1-methyl-1H-imidazol-2-amine, 2-Amino-1-methyl-4-(3,4-methylenedioxybenzyl)-1H-imidazole

IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine

Structure

SMILES: CN1C=C(CC2=CC=C3OCOC3=C2)N=C1N

InChI: InChI=1S/C12H13N3O2/c1-15-6-9(14-12(15)13)4-8-2-3-10-11(5-8)17-7-16-10/h2-3,5-6H,4,7H2,1H3,(H2,13,14)

InChIKey: JRABMMXJICHILK-UHFFFAOYSA-N

Reference

2-Aminoimidazoles and their zinc complexes from indo-pacific leucetta sponges and notodoris nudibranchs

PubChem CID: 5324779

LOTUS: LTS0142572

SuperNatural Ⅲ: SN0172910

COCONUT: CNP0332692

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Notodoris gardineri	Notodoris	Polyceridae	Nudibranchia	Gastropoda	Mollusca	Metazoa	Eukaryota

Properties Information

Molecule Weight: 231.255

TPSA？: 62.3

MolLogP？: 1.3218

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cannabinoid CB1 receptor	Activity	8.9	%	10.1021/acs.jmedchem.1c01141
Homo sapiens	Casein kinase 2	Inhibition	nan	%	10.1021/acs.jmedchem.1c01141
Homo sapiens	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	IC50	10000.0	nM	10.1021/acs.jmedchem.1c01141
Homo sapiens	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Inhibition	-29.6	%	10.1021/acs.jmedchem.1c01141
Homo sapiens	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Inhibition	nan	%	10.1021/acs.jmedchem.1c01141
Homo sapiens	Dual-specificity tyrosine-phosphorylation regulated kinase 2	IC50	10000.0	nM	10.1021/acs.jmedchem.1c01141
Homo sapiens	Dual-specificity tyrosine-phosphorylation regulated kinase 3	IC50	10000.0	nM	10.1021/acs.jmedchem.1c01141
Homo sapiens	MCF7	IC50	23400.0	nM	10.1016/j.bmc.2017.01.024
Homo sapiens	Serine/threonine-protein kinase PIM1	Inhibition	nan	%	10.1021/acs.jmedchem.1c01141
Mus musculus	Dual specificity protein kinase CLK1	IC50	3200.0	nM	10.1021/acs.jmedchem.1c01141
Mus musculus	Dual specificity protein kinase CLK2	IC50	10000.0	nM	10.1021/acs.jmedchem.1c01141
Mus musculus	Dual specificity protein kinase CLK3	IC50	10000.0	nM	10.1021/acs.jmedchem.1c01141
Mus musculus	Dual specificity protein kinase CLK4	IC50	3000.0	nM	10.1021/acs.jmedchem.1c01141
Mus musculus	HT-22	Activity	nan	None	10.1021/acs.jmedchem.1c01141
Sus scrofa	Glycogen synthase kinase-3	Inhibition	nan	%	10.1021/acs.jmedchem.1c01141
None	ADMET	Activity	nan	None	10.1021/acs.jmedchem.1c01141
None	Unchecked	Activity	5.3	None	10.1021/acs.jmedchem.1c01141
None	Unchecked	deltaCT	0.38	None	10.1021/acs.jmedchem.1c01141