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FXIa-IN-13

CAT: 0804-HY-153817Size: 1 EachDry Ice: NoHazardous: No
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Description
FXIa-IN-13 (example 1) is an Factor Xa inhibitor with antithrombotic activity. FXIa-IN-13 inhibits arteriovenous thrombosis in vivo and in vitro[1].
CAS Number
2629361-99-3
UNSPSC
12352005
Target
Factor Xa
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/fxia-in-13.html
Solubility
10 mM in DMSO
Smiles
CC(C(C=C1)=C(C(C(OC)=NN2[C@H](C(NC(C=C3)=CC=C3C(O)=O)=O)CC4=CC=CC=C4)=CC2=O)C=C1Cl)=O
Molecular Formula
C29H24ClN3O6
Molecular Weight
545.97
References & Citations
[1]Xiao Ying, et al. Pharmaceutical use of fxia inhibitor compound or salt thereof. World Intellectual Property Organization, WO2022083707 A1. 2022-04-28.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

FXIa-IN-13
CAS Number2629361-99-3
PubChem CID156221558
IUPAC Name4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
Molecular FormulaC29H24ClN3O6
Molecular Weight546.0
XLogP4.2
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity999
SMILES
CC(=O)C1=C(C=C(C=C1)Cl)C2=CC(=O)N(N=C2OC)[C@@H](CC3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C29H24ClN3O6/c1-17(34)22-13-10-20(30)15-23(22)24-16-26(35)33(32-28(24)39-2)25(14-18-6-4-3-5-7-18)27(36)31-21-11-8-19(9-12-21)29(37)38/h3-13,15-16,25H,14H2,1-2H3,(H,31,36)(H,37,38)/t25-/m0/s1
InChIKey
YXWHISHHLLHZOG-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of FXIa-IN-13
CAS: 2629361-99-3
CID: 156221558
Formula: C29H24ClN3O6
MW: 546.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.0
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass545.1353632
Monoisotopic Mass545.1353632
Topological Polar Surface Area125 Ų
Heavy Atom Count39
Formal Charge0
Complexity999
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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