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PKSI-527

CAT: 0804-HY-123133-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-123133-01Size:5 mg
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Description
PKSI-527 is a new, highly selective plasma kallikrein inhibitor. PKSI-527 can suppress collagen-induced arthritis (CIA) by modifying the kallikrein-kinin system[1].
CAS Number
128837-71-8
UNSPSC
12352005
Hazard Statement
H302, H315, H319
Target
Kallikrein
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/pksi-527.html
Concentration
10mM
Purity
95.39
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
NC[C@@H]1CC[C@H](CC1)C(N[C@H](C(NC2=CC=C(C=C2)CC(O)=O)=O)CC3=CC=CC=C3)=O.Cl
Molecular Formula
C25H32ClN3O4
Molecular Weight
473.99
Precautions
H302, H315, H319
References & Citations
[1]Fujimori Y, et al. Effects of a highly selective plasma kallikrein inhibitor on collagen-induced arthritis in mice. Agents Actions. 1993 May;39 (1-2) :42-8.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(4-((N-((4-(Aminomethyl)cyclohexyl)(hydroxy)methylidene)phenylalanyl)amino)phenyl)acetic acid--hydrogen chloride (1/1)
CAS Number128837-71-8
PubChem CID3035562
IUPAC Name2-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid;hydrochloride
Molecular FormulaC25H32ClN3O4
Molecular Weight474.0
Topological Polar Surface Area122
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity619
SMILES
C1CC(CCC1CN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)CC(=O)O.Cl
InChI
InChI=1S/C25H31N3O4.ClH/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30;/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30);1H/t19?,20?,22-;/m0./s1
InChIKey
NAXNMKUKSBHHMP-QCXPCDNBSA-N
Chemical Structure
2D Structure
2D structure of (4-((N-((4-(Aminomethyl)cyclohexyl)(hydroxy)methylidene)phenylalanyl)amino)phenyl)acetic acid--hydrogen chloride (1/1)
CAS: 128837-71-8
CID: 3035562
Formula: C25H32ClN3O4
MW: 474.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass473.2081342
Monoisotopic Mass473.2081342
Topological Polar Surface Area122 Ų
Heavy Atom Count33
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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