General
Preferred name
Captax
Synonyms
2-MERCAPTOBENZOTHIAZOLE ()
Mercaptobenzothiazole ()
Dermacid ()
benzo[d]thiazole-2(3h)-thione ()
Mercapto-2-benzothiazole, Benzothiazole-2-thiol, 2-MBT ()
P&D ID
PD001223
CAS
149-30-4
112242-83-8
Tags
available
covalent binder
drug
Approved by
FDA
Drug Status
vet_approved
approved
experimental
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION 2-Mercaptobenzothiazole is an activator of the aryl hydrocarbon receptor (AhR)[1], inhibiting thyroid hormone synthesis and dopamine beta-hydroxylase activity[2][4]. 2-Mercaptobenzothiazole promotes bladder cancer cell invasion by altering the conformation of the AhR ligand binding domain (LBD), activating AhR transcription, and upregulating the mRNA and protein expression of target genes CYP1A1 and CYP1B1[1]. 2-Mercaptobenzothiazole inhibits thyroid peroxidase (TPO) with an IC50 value of 11.5 ¦ÌM, induces histological changes such as follicular cell hypertrophy in Xenopus laevis tadpoles, delaying metamorphosis[2]. 2-Mercaptobenzothiazole increases chromosomal aberrations and sister chromatid exchanges (SCEs) in Chinese hamster ovary (CHO) cells, and enhances carcinogenicity in F344/N rats[3]. 2-Mercaptobenzothiazole inhibits norepinephrine synthesis in mice and completely blocks the conversion of exogenous dopamine to norepinephrine in rat cardiomyocytes[4].
PRICE 29
DESCRIPTION 2-Mercaptobenzothiazole (Captax) is an organosulfur compound. 2-Mercaptobenzothiazole is used in rubber vulcanization. (TargetMol Bioactive Compound Library)
Compound Sets
12
CovalentInDB
CI006987
Drug Repurposing Hub
DrugBank
DB11496
DrugBank Approved Drugs
DB11496
DrugCentral
5522
DrugMatrix
Enamine BioReference Compounds
MedChem Express Bioactive Compound Library
HY-W017113
NCATS Inxight Approved Drugs
5RLR54Z22K
Selleckchem Bioactive Compound Library
2-mercaptobenzothiazole
TargetMol Bioactive Compound Library
T19856
The Spectrum Collection
External IDs
38
Properties
(calculated by RDKit )
Molecular Weight
166.99
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
1
Rotatable Bonds
0
Ring Count
2
Aromatic Ring Count
2
cLogP
2.58
TPSA
12.89
Fraction CSP3
0.0
Chiral centers
0.0
Largest ring
6.0
QED
0.59
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Target
Endogenous Metabolite
Aryl hydrocarbon receptor
Pathway
Metabolism
Immunology/Inflammation
Metabolic Enzyme/Protease
Source data