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SMIP34

CAT: 1568-C03227-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C03227-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
946262-80-2
SKU
C03227-5mg
Target
Others
Applications
Others
Additionnal Information
SMIP34 is a small molecule inhibitor of proline, glutamic acid, and leucine-rich protein 1 (PELP1) . It is effective in reducing cell viability, reducing invasion, and inducing apoptosis in Triple-negative breast cancer (TNBC) models.

Chemical Information

Pelp1-IN-1
CAS Number946262-80-2
PubChem CID135893687
IUPAC Name2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
Molecular FormulaC20H15ClFN5O2S
Molecular Weight443.9
XLogP3.5
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity668
SMILES
C1=CC(=CC=C1CNC(=O)CSC2=NC3=C(C=NN3C4=CC=C(C=C4)Cl)C(=O)N2)F
InChI
InChI=1S/C20H15ClFN5O2S/c21-13-3-7-15(8-4-13)27-18-16(10-24-27)19(29)26-20(25-18)30-11-17(28)23-9-12-1-5-14(22)6-2-12/h1-8,10H,9,11H2,(H,23,28)(H,25,26,29)
InChIKey
LSXQVMHRXQIQGI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pelp1-IN-1
CAS: 946262-80-2
CID: 135893687
Formula: C20H15ClFN5O2S
MW: 443.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.9
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass443.0619018
Monoisotopic Mass443.0619018
Topological Polar Surface Area114 Ų
Heavy Atom Count30
Formal Charge0
Complexity668
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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