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PMX-53

CAT: 0804-HY-106178-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-106178-03Size:25 mg
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Description
PMX-53 (3D53) is a synthetic peptidic and a potent and orally active complement C5a receptor (CD88) antagonist with an IC50 of 20 nM. PMX-53 is also a low-affinity MrgX2 agonist that stimulates MrgX2-mediated mast cell degranulation. PMX-53 specifically binds to C5aR1 and does not bind to the second C5aR (C5L2) and C3aR. PMX-53 has anti-inflammatory, anticancer and antiatherosclerotic effects[1][2][3][4][5][6].
CAS Number
219639-75-5
Product Name Alternative
3D53
UNSPSC
12352209
Target
Complement System
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology; Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/pmx-53.html
Purity
99.85
Solubility
DMSO : 100 mg/mL (ultrasonic) |H2O : ≥ 50 mg/mL
Smiles
O=C(N[C@H](C(NCCC[C@@H]1NC([C@@H](NC(C)=O)CC2=CC=CC=C2)=O)=O)CCCNC(N)=N)[C@@H](NC([C@H](NC([C@@](CCC3)([H])N3C1=O)=O)CC4CCCCC4)=O)CC5=CNC6=CC=CC=C56
Molecular Formula
C47H65N11O7
Molecular Weight
896.09
References & Citations
[1]Subramanian H, et al. PMX-53 as a dual CD88 antagonist and an agonist for Mas-related gene 2 (MrgX2) in human mast cells. Mol Pharmacol. 2011 Jun;79 (6) :1005-13.|[2]Ting E, et al. Role of complement C5a in mechanical inflammatory hypernociception: potential use of C5a receptor antagonists to control inflammatory pain. Br J Pharmacol. 2008 Mar;153 (5) :1043-53.|[3]Holland MC, et al. Synthetic small-molecule complement inhibitors. Curr Opin Investig Drugs. 2004 Nov;5 (11) :1164-73.|[4]Finch AM, et al. Low-molecular-weight peptidic and cyclic antagonists of the receptor for the complement factor C5a. J Med Chem. 1999 Jun 3;42 (11) :1965-74.|[5]Manthey HD, et al. Complement C5a inhibition reduces atherosclerosis in ApoE-/- mice. FASEB J. 2011 Jul;25 (7) :2447-55.|[6]Vadrevu SK, et al. Complement c5a receptor facilitates cancer metastasis by altering T-cell responses in the metastatic niche. Cancer Res. 2014 Jul 1;74 (13) :3454-65.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light, under nitrogen)
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Pmx-53
CAS Number219639-75-5
PubChem CID6918468
IUPAC Name(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
Molecular FormulaC47H65N11O7
Molecular Weight896.1
XLogP3.3
Topological Polar Surface Area275
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count65
Formal Charge0
Complexity1680
SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCCN=C(N)N
InChI
InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
InChIKey
YOKBGCTZYPOSQM-HPSWDUTRSA-N
Chemical Structure
2D Structure
2D structure of Pmx-53
CAS: 219639-75-5
CID: 6918468
Formula: C47H65N11O7
MW: 896.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight896.1
XLogP33.3
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass895.50684345
Monoisotopic Mass895.50684345
Topological Polar Surface Area275 Ų
Heavy Atom Count65
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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