Molecule

Histamine; Nω-Ac

AlkaPlorer ID: AK001250

Synonym: N-Acetylhistamine

IUPAC Name: N-[2-(1H-imidazol-5-yl)ethyl]acetamide

SMILES: CC(O)=NCCC1=CN=CN1

InChI: InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)

InChIKey: XJWPISBUKWZALE-UHFFFAOYSA-N

PubChem CID: 69602

CAS: 673-49-4

LOTUS: LTS0068593

COCONUT: CNP0128477

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Spinacia oleracea	Spinacia	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 153.18500000000003

TPSA？: 61.27

MolLogP？: 0.9286

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Potency	28183.8	nM	None
Homo sapiens	Geminin	Potency	1458.1	nM	None
Homo sapiens	TAR DNA-binding protein 43	Potency	3162.3	nM	None
Plasmodium falciparum	Plasmodium falciparum	Potency	29.4	nM	None
Plasmodium falciparum	Plasmodium falciparum	Potency	3294.4	nM	None
None	Unchecked	Inhibition	3.8	%	10.1016/j.ejmech.2018.10.027

AKRT ID	Reaction	Reaction Link ID
AKRT004413	CC(=O)[32S].NCCc1cnc[nH]1>>CC(=O)NCCc1cnc[nH]1	None
AKRT004648	CC(=O)[CoA].NCCc1c[nH]cn1>>CC(=O)NCCc1c[nH]cn1	R02152
AKRT004655	CC(=O)[CoA].NCCc1cnc[nH]1>>CC(=O)NCCc1cnc[nH]1	enzymemap_31302