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PPA-904

CAT: 0804-HY-U00128-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-U00128-01Size:5 mg
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Description
PPA-904 is a specific phenothiazine photosensitizer in photodynamic research (PDT) research, especially topical application for cutaneous leishmaniasis in vivo[1][2].
CAS Number
30189-85-6
UNSPSC
12352005
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/PPA-904.html
Concentration
10mM
Purity
99.85
Solubility
DMSO : 25 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
CCCCN(C1=CC2=[S+]C3=C(C=CC(N(CCCC)CCCC)=C3)N=C2C=C1)CCCC.[Br-]
Molecular Formula
C28H42BrN3S
Molecular Weight
532.62
References & Citations
[1]Akilov OE, et al. Optimization of topical photodynamic therapy with 3,7-bis (di-n-butylamino) phenothiazin-5-ium bromide for cutaneous leishmaniasis. Lasers Surg Med. 2009 Jul;41 (5) :358-65.|[2]Akilov OE, et al. Photodynamic therapy for cutaneous leishmaniasis: the effectiveness of topical phenothiaziniums in parasite eradication and Th1 immune response stimulation. Photochem Photobiol Sci. 2007 Oct;6 (10) :1067-75.|[3]Morley S, et al. Phase IIa randomized, placebo-controlled study of antimicrobial photodynamic therapy in bacterially colonized, chronic leg ulcers and diabetic foot ulcers: a new approach to antimicrobial therapy. Br J Dermatol. 2013 Mar;168 (3) :617-24.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
Leishmania

Chemical Information

Phenothiazin-5-ium, 3,7-bis(dibutylamino)-, bromide
CAS Number30189-85-6
PubChem CID11713505
IUPAC Namedibutyl-[7-(dibutylamino)phenothiazin-3-ylidene]azanium bromide
Molecular FormulaC28H42BrN3S
Molecular Weight532.6
Topological Polar Surface Area43.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Heavy Atom Count33
Formal Charge0
Complexity634
SMILES
CCCCN(CCCC)C1=CC2=C(C=C1)N=C3C=CC(=[N+](CCCC)CCCC)C=C3S2.[Br-]
InChI
InChI=1S/C28H42N3S.BrH/c1-5-9-17-30(18-10-6-2)23-13-15-25-27(21-23)32-28-22-24(14-16-26(28)29-25)31(19-11-7-3)20-12-8-4;/h13-16,21-22H,5-12,17-20H2,1-4H3;1H/q+1;/p-1
InChIKey
LLMPBOPIZQTTLB-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Phenothiazin-5-ium, 3,7-bis(dibutylamino)-, bromide
CAS: 30189-85-6
CID: 11713505
Formula: C28H42BrN3S
MW: 532.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Exact Mass531.22828
Monoisotopic Mass531.22828
Topological Polar Surface Area43.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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