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PIN1 inhibitor 2

CAT: 0931-T60849-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T60849-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2417101-28-9
Target
Others, MicroRNA
Related Pathways
Others, Chromatin/Epigenetic
Bioactivity
PIN1 inhibitor 2 (compound 12) is a potent inhibitor of PIN1, demonstrating significant antitumor activity with an IC50 of 9.55 μM against MCF7 cells, making it a promising candidate for breast cancer research [1].
Smiles
C(SC(=S)N1CCCCC1)C=2NC=3C(N2)=CC(C)=C(C)C3
Molecular Formula
C16H21N3S2
Molecular Weight
319.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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Alternative Products

CatalogName
HY-147710PIN1 inhibitor 2
HY-129310-01PIN1 inhibitor 5
GTR19249529-01PIN1 inhibitor 4
GTR19238631-01PIN1 inhibitor 3
HY-W843265-01PIN1 inhibitor 6
HY-116716-01PIN1 inhibitor API-1
215772PIN1 (PIN1, DOD, PPIase Pin1, Rotamase Pin1) discontinued

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