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Thrombin inhibitor 1

CAT: 0804-HY-U00370Size: 1 EachDry Ice: NoHazardous: No
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Description
Thrombin inhibitor 1 is a potent thrombin inhibitor (Ki=0.66 nM, 2xaPTT=0.43 μM) .
CAS Number
855998-46-8
UNSPSC
12352005
Target
Thrombin
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/2-Pyridineacetamide,_3-chloro-N-[_1R_-1-_3-chlorophenyl_ethyl]-6-[[2,2-difluoro-2-_1-oxido-2-pyridinyl_ethyl]amino]-,_1-oxide.html
Solubility
10 mM in DMSO
Smiles
C[C@H](C1=CC(Cl)=CC=C1)NC(CC2=C(Cl)C=CC(NCC(F)(C3=CC=CC=N3=O)F)=N2=O)=O
Molecular Formula
C22H20Cl2F2N4O3
Molecular Weight
497.32
References & Citations
[1]Nantermet PG, et al. P2 pyridine N-oxide thrombin inhibitors: a novel peptidomimetic scaffold. Bioorg Med Chem Lett. 2005 Jun 2;15 (11) :2771-5.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CAS Number855998-46-8
PubChem CID4369429
IUPAC Name2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
Molecular FormulaC22H20Cl2F2N4O3
Molecular Weight497.3
XLogP2.2
Topological Polar Surface Area90.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity809
SMILES
C[C@H](C1=CC(=CC=C1)Cl)NC(=O)CC2=C(C=CC(=NCC(C3=CC=CC=[N+]3[O-])(F)F)N2O)Cl
InChI
InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H,28,31)/t14-/m1/s1
InChIKey
QNBCEVFVDCKHNZ-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of 2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CAS: 855998-46-8
CID: 4369429
Formula: C22H20Cl2F2N4O3
MW: 497.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.3
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass496.0880522
Monoisotopic Mass496.0880522
Topological Polar Surface Area90.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity809
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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