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PIN1 inhibitor 2

CAT: 0804-HY-147710Size: 1 EachDry Ice: NoHazardous: No
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Description
PIN1 inhibitor 2 (compound 12) is a potent PIN1 inhibitor. PIN1 inhibitor 2 shows antitumor activity with an IC50 of 9.55 µM for MCF7 cells. PIN1 inhibitor 2 has the potential for the research of breast cancer[1].
CAS Number
2417101-28-9
UNSPSC
12352005
Target
MicroRNA
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pin1-inhibitor-2.html
Solubility
10 mM in DMSO
Smiles
CC1=C(C=C2NC(CSC(N3CCCCC3)=S)=NC2=C1)C
Molecular Formula
C16H21N3S2
Molecular Weight
319.49
References & Citations
[1]Nashaat S, et al. Synthesis, state-of-the-art NMR-binding and molecular modeling study of new benzimidazole core derivatives as Pin1 inhibitors: Targeting breast cancer. Bioorg Med Chem. 2020 Jun 1;28 (11) :115495.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PIN1 inhibitor 2
CAS Number2417101-28-9
PubChem CID156011848
IUPAC Name(5,6-dimethyl-1H-benzimidazol-2-yl)methyl piperidine-1-carbodithioate
Molecular FormulaC16H21N3S2
Molecular Weight319.5
XLogP3.9
Topological Polar Surface Area89.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity371
SMILES
CC1=CC2=C(C=C1C)N=C(N2)CSC(=S)N3CCCCC3
InChI
InChI=1S/C16H21N3S2/c1-11-8-13-14(9-12(11)2)18-15(17-13)10-21-16(20)19-6-4-3-5-7-19/h8-9H,3-7,10H2,1-2H3,(H,17,18)
InChIKey
AMPMHCFEOPJYJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PIN1 inhibitor 2
CAS: 2417101-28-9
CID: 156011848
Formula: C16H21N3S2
MW: 319.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.5
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass319.11769003
Monoisotopic Mass319.11769003
Topological Polar Surface Area89.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity371
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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