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PTP1B-IN-14

CAT: 0931-T40835Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T40835Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
724451-35-8
Target
Others, Phosphatase
Related Pathways
Metabolism, Others
Bioactivity
PTP1B-IN-14 is a selective inhibitor of Protein Tyrosine Phosphatase 1B (PTP1B) that targets the enzyme's allosteric site, with an inhibitory concentration (IC50) of 0.72 μM.
Smiles
O=C(NC1=NN=C(S1)SCC=2C=CC=C(C2)C)CSC3=NC=4C=CC(=CC4S3)N5C(=O)C=6C=CC=CC6C5=O
Molecular Formula
C27H19N5O3S4
Molecular Weight
589.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CAS Number724451-35-8
PubChem CID3433760
IUPAC Name2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
Molecular FormulaC27H19N5O3S4
Molecular Weight589.7
XLogP6.1
Topological Polar Surface Area212
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity906
SMILES
CC1=CC(=CC=C1)CSC2=NN=C(S2)NC(=O)CSC3=NC4=C(S3)C=C(C=C4)N5C(=O)C6=CC=CC=C6C5=O
InChI
InChI=1S/C27H19N5O3S4/c1-15-5-4-6-16(11-15)13-36-27-31-30-25(39-27)29-22(33)14-37-26-28-20-10-9-17(12-21(20)38-26)32-23(34)18-7-2-3-8-19(18)24(32)35/h2-12H,13-14H2,1H3,(H,29,30,33)
InChIKey
YXXHMCHMAVOSQR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CAS: 724451-35-8
CID: 3433760
Formula: C27H19N5O3S4
MW: 589.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.7
XLogP36.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass589.03707418
Monoisotopic Mass589.03707418
Topological Polar Surface Area212 Ų
Heavy Atom Count39
Formal Charge0
Complexity906
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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