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BN 50739

CAT: 0804-HY-116203Size: 1 EachDry Ice: NoHazardous: No
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Description
BN 50739 is an active compound.
CAS Number
128672-07-1
UNSPSC
12352005
Target
Drug Derivative
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/bn-50739.html
Smiles
CC1=NN=C2CN=C(C3=C(N12)SC4=C3CCN(C(CSC5=CC=C(C(OC)=C5)OC)=S)C4)C6=CC=CC=C6Cl
Molecular Formula
C28H26ClN5O2S3
Molecular Weight
596.19
References & Citations
[1]Pharmacologic profile of BN 50739, a new PAF antagonist in vitro and in vivo
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BN 50739

platelet activating factor antagonist; structure given in first source

CAS Number128672-07-1
PubChem CID115002
IUPAC Name1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanethione
Molecular FormulaC28H26ClN5O2S3
Molecular Weight596.2
XLogP5.4
Topological Polar Surface Area150
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity916
SMILES
CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)CSC5=CC(=C(C=C5)OC)OC)C(=NC2)C6=CC=CC=C6Cl
InChI
InChI=1S/C28H26ClN5O2S3/c1-16-31-32-24-13-30-27(18-6-4-5-7-20(18)29)26-19-10-11-33(14-23(19)39-28(26)34(16)24)25(37)15-38-17-8-9-21(35-2)22(12-17)36-3/h4-9,12H,10-11,13-15H2,1-3H3
InChIKey
MRVWRDZEYURFSW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BN 50739
CAS: 128672-07-1
CID: 115002
Formula: C28H26ClN5O2S3
MW: 596.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.2
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass595.0937163
Monoisotopic Mass595.0937163
Topological Polar Surface Area150 Ų
Heavy Atom Count39
Formal Charge0
Complexity916
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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