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1,4-PBIT (dihydrobromide)

CAT: 0804-HY-135224-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-135224-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
1,4-PBIT (1,4-PB-ITU) dihydrobromide (compound 46) is a potent nitric oxide synthases (NOS) inhibitor, with Ki values of 7.6 nM, 360 nM, and 16 nM for the inducible (iNOS), endothelial (eNOS), and neuronal (nNOS) isozymes, respectively[1].
CAS Number
157254-60-9
Product Name Alternative
1,4-PB-ITU (dihydrobromide)
UNSPSC
12352005
Target
NO Synthase
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/1-4-pbit-dihydrobromide.html
Purity
98.0
Solubility
10 mM in DMSO
Smiles
NC(SCCC1=CC=C(CCSC(N)=N)C=C1)=N.[H]Br.[H]Br
Molecular Formula
C12H20Br2N4S2
Molecular Weight
444.25
References & Citations
[1]E P Garvey, et al. Potent and selective inhibition of human nitric oxide synthases. Inhibition by non-amino acid isothioureas. J Biol Chem. 1994 Oct 28;269 (43) :26669-76.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ENOS; iNOS; nNOS

Chemical Information

1,4-PBIT dihydrobromide
CAS Number157254-60-9
PubChem CID11957667
IUPAC Name2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide
Molecular FormulaC12H20Br2N4S2
Molecular Weight444.3
Topological Polar Surface Area150
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count20
Formal Charge0
Complexity247
SMILES
C1=CC(=CC=C1CCSC(=N)N)CCSC(=N)N.Br.Br
InChI
InChI=1S/C12H18N4S2.2BrH/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16;;/h1-4H,5-8H2,(H3,13,14)(H3,15,16);2*1H
InChIKey
YRRYHMLYGVNPBW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-PBIT dihydrobromide
CAS: 157254-60-9
CID: 11957667
Formula: C12H20Br2N4S2
MW: 444.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass443.94756
Monoisotopic Mass441.94961
Topological Polar Surface Area150 Ų
Heavy Atom Count20
Formal Charge0
Complexity247
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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