Molecule

Benzo[D]Thiazole

AlkaPlorer ID: AK025641

Synonym: None

IUPAC Name: 1,3-benzothiazole

SMILES: C1=CC=C2SC=NC2=C1

InChI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N

PubChem CID: 7222

CAS: 128366-28-9

LOTUS: LTS0073984

SuperNatural Ⅲ: SN0150933

COCONUT: CNP0300295

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Brassica carinata	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 135.191

TPSA？: 12.89

MolLogP？: 2.2963

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Aldehyde dehydrogenase 1A1	Potency	25118.9	nM	None
Homo sapiens	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Potency	39810.7	nM	None
Homo sapiens	Geminin	Potency	58.0	nM	None
Homo sapiens	HCT-116	IC50	40000.0	nM	10.1021/acs.jmedchem.2c00909
Homo sapiens	Indoleamine 2,3-dioxygenase	IC50	652000.0	nM	10.1016/j.bmc.2013.10.037
Homo sapiens	Indoleamine 2,3-dioxygenase	Inhibition	74.0	%	10.1016/j.bmc.2013.10.037
Homo sapiens	Lymphoblastoid cell	Potency	19952.6	nM	None
Homo sapiens	Lymphoblastoid cell	Potency	25118.9	nM	None
Homo sapiens	NCI-H522	IC50	40000.0	nM	10.1021/acs.jmedchem.2c00909
Homo sapiens	TAR DNA-binding protein 43	Potency	35481.3	nM	None
Rattus norvegicus	AMP-activated protein kinase, alpha-2 subunit	Activity	117.4	%	10.1021/jm4001488
Rattus norvegicus	AMP-activated protein kinase, alpha-2 subunit	Activity	nan	None	10.1021/jm4001488
None	ADMET	log Ks	2.38	None	10.1016/j.bmc.2008.11.040
None	No relevant target	LogD	1.25	None	10.1021/jm701549s
None	No relevant target	LogD	1.97	None	10.1021/jm701549s
None	Unchecked	Activity	nan	None	10.1021/jm4001488