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Factor XI-IN-2

CAT: 0013-GTR19273023-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273023-02Size:10 mg
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Description
Factor XI-IN-2 is a Factor XI activation inhibitor with an IC50 of 20 nM. It does not directly inhibit the enzymatic activity of FXIa but specifically binds to the FXI zymogen, allosterically inhibiting the activation process of the FXI zymogen by FXIIa. Factor XI-IN-2 suppresses thrombosis in a rabbit arteriovenous (AV) shunt thrombosis model and can be used in antithrombotic research.
CAS Number
2563884-39-7
Smiles
O=C (C1=NC=2C=CC (OCC=3C=CC=4SN=NC4C3) =CC2C (=C1) C (=O) N5CCCCC5) N6CCC (N7N=CC=C7) CC6
Molecular Formula
C31H31N7O3S
Molecular Weight
581.7
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[6-(1,2,3-Benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
CAS Number2563884-39-7
PubChem CID155343634
IUPAC Name[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
Molecular FormulaC31H31N7O3S
Molecular Weight581.7
XLogP4.2
Topological Polar Surface Area135
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity945
SMILES
C1CCN(CC1)C(=O)C2=CC(=NC3=C2C=C(C=C3)OCC4=CC5=C(C=C4)SN=N5)C(=O)N6CCC(CC6)N7C=CC=N7
InChI
InChI=1S/C31H31N7O3S/c39-30(36-12-2-1-3-13-36)25-19-28(31(40)37-15-9-22(10-16-37)38-14-4-11-32-38)33-26-7-6-23(18-24(25)26)41-20-21-5-8-29-27(17-21)34-35-42-29/h4-8,11,14,17-19,22H,1-3,9-10,12-13,15-16,20H2
InChIKey
LYLBFDAAYFDIRY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [6-(1,2,3-Benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
CAS: 2563884-39-7
CID: 155343634
Formula: C31H31N7O3S
MW: 581.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight581.7
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass581.22090905
Monoisotopic Mass581.22090905
Topological Polar Surface Area135 Ų
Heavy Atom Count42
Formal Charge0
Complexity945
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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sc-365996 FITCFactor XI (G-2) FITC
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