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TES-1025

CAT: 1568-C01537-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C01537-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1883602-21-8
Target
Decarboxylase
Applications
Metabolism
Smiles
OC (=O) CC1=CC=CC (=C1) CSC2=NC (=O) C (=C (N2) C3=CC=CS3) C#N
Molecular Formula
C18H13N3O3S2
Additionnal Information
TES-1025 is a potent and selective human α-amino-β-carboxymuconate-ε-semialdehyde decarboxylase (ACMSD) inhibitor with an IC50 of 13 nM.
Storage Conditions
3 years -20°C powder

Chemical Information

3-[[[5-Cyano-1,6-dihydro-6-oxo-4-(2-thienyl)-2-pyrimidinyl]thio]methyl]benzeneacetic acid
CAS Number1883602-21-8
PubChem CID137142885
IUPAC Name2-[3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid
Molecular FormulaC18H13N3O3S2
Molecular Weight383.4
XLogP2.5
Topological Polar Surface Area156
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity695
SMILES
C1=CC(=CC(=C1)CSC2=NC(=C(C(=O)N2)C#N)C3=CC=CS3)CC(=O)O
InChI
InChI=1S/C18H13N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7H,8,10H2,(H,22,23)(H,20,21,24)
InChIKey
RJQYGCGMQYVVIB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[[[5-Cyano-1,6-dihydro-6-oxo-4-(2-thienyl)-2-pyrimidinyl]thio]methyl]benzeneacetic acid
CAS: 1883602-21-8
CID: 137142885
Formula: C18H13N3O3S2
MW: 383.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.4
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass383.03983363
Monoisotopic Mass383.03983363
Topological Polar Surface Area156 Ų
Heavy Atom Count26
Formal Charge0
Complexity695
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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A13284-25TES-1025 25mg
A13284-10TES-1025 10mg
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A13284-5TES-1025 5mg
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