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Bepafant

CAT: 0013-GTR19198115-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198115-03Size:100 mg
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Description
Bepafant is a platelet-activating factor (PAF) antagonist with anti-inflammatory properties. It induces apoptosis in PTEN-expressing leukemic cell lines like NB4, making it a useful research tool for studying PAF signaling and PTEN-dependent cell death mechanisms in oncology and inflammation research.
CAS Number
114776-28-2
Field of Research
Pharmacology & Drug Discovery
Smiles
CC=1N2C3=C (C4=C (S3) CC (C (=O) N5CCOCC5) C4) C (=NCC2=NN1) C6=C (Cl) C=CC=C6
Molecular Formula
C23H22ClN5O2S
Molecular Weight
467.97
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(6-(2-Chlorophenyl)-8,9-dihydro-1-methyl-4H,7H-cyclopenta(4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-8-yl)-4-morpholinylmethanone

RN given from Toxlit 6/90; PAF antagonist

CAS Number114776-28-2
PubChem CID65923
IUPAC Name[9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-13-yl]-morpholin-4-ylmethanone
Molecular FormulaC23H22ClN5O2S
Molecular Weight468.0
XLogP2.7
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity765
SMILES
CC1=NN=C2N1C3=C(C4=C(S3)CC(C4)C(=O)N5CCOCC5)C(=NC2)C6=CC=CC=C6Cl
InChI
InChI=1S/C23H22ClN5O2S/c1-13-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-10-14(11-18(16)32-23(20)29(13)19)22(30)28-6-8-31-9-7-28/h2-5,14H,6-12H2,1H3
InChIKey
FWYVRZOREBYLCY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (6-(2-Chlorophenyl)-8,9-dihydro-1-methyl-4H,7H-cyclopenta(4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-8-yl)-4-morpholinylmethanone
CAS: 114776-28-2
CID: 65923
Formula: C23H22ClN5O2S
MW: 468.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.0
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass467.1182738
Monoisotopic Mass467.1182738
Topological Polar Surface Area101 Ų
Heavy Atom Count32
Formal Charge0
Complexity765
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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