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TCA1

CAT: 0804-HY-12904-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12904-06Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TCA1 is a small molecule with activity against agent-susceptible and -resistant Mycobacterium tuberculosis (Mtb) . TCA1 inhibits enzymes involved in cell wall and molybdenum cofactor biosynthesis, such as DprE1 and MoeW[1].
CAS Number
864941-32-2
UNSPSC
12352005
Hazard Statement
H319
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/tca1.html
Purity
98.29
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
O=C(NC1=C(C(NC(OCC)=O)=O)C=CS1)C2=NC3=CC=CC=C3S2
Molecular Formula
C16H13N3O4S2
Molecular Weight
375.42
Precautions
P264-P280-P305+P351+P338
References & Citations
[1]Feng Wang, et al. Identification of a small molecule with activity against drug-resistant and persistent tuberculosis. Proc Natl Acad Sci U S A. 2013 Jul 2;110 (27) :E2510-7.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ethyl ({2-[(1,3-Benzothiazol-2-Ylcarbonyl)amino]thiophen-3-Yl}carbonyl)carbamate
CAS Number864941-32-2
PubChem CID4557640
IUPAC Nameethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate
Molecular FormulaC16H13N3O4S2
Molecular Weight375.4
XLogP3.9
Topological Polar Surface Area154
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity534
SMILES
CCOC(=O)NC(=O)C1=C(SC=C1)NC(=O)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C16H13N3O4S2/c1-2-23-16(22)19-12(20)9-7-8-24-14(9)18-13(21)15-17-10-5-3-4-6-11(10)25-15/h3-8H,2H2,1H3,(H,18,21)(H,19,20,22)
InChIKey
ISNBJLXHBBZKSL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl ({2-[(1,3-Benzothiazol-2-Ylcarbonyl)amino]thiophen-3-Yl}carbonyl)carbamate
CAS: 864941-32-2
CID: 4557640
Formula: C16H13N3O4S2
MW: 375.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.4
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass375.03474825
Monoisotopic Mass375.03474825
Topological Polar Surface Area154 Ų
Heavy Atom Count25
Formal Charge0
Complexity534
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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BA1436-25TCA1
ARG44199TRU-TCA1-1 Knockout THP-1 Cell Line
217575Mycobacterium Bactericide, TCA1 (Ethyl- (2- (benzo[d]thiazole-2-carboxamido) thiophene-3-carbonyl) carbamate, Ethyl- ((2- ((1,3-benzothiazol-2-ylcarbonyl) amino) -3-thienyl) carbonyl) carbamate, Mtb Inhibitor, Mycobacteria DprE1 Inhibitor, Mycobacteria MoeW Inhibitor) discontinued

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