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Dicentrine (hydrochloride)

CAT: 0804-HY-N6969ASize: 1 EachDry Ice: NoHazardous: No
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Description
Dicentrine hydrochloride is a drug with anti-inflammatory and anti-cancer activity. Dicentrine hydrochloride exerts its effects by enhancing TNF-α-induced apoptosis in A549 lung adenocarcinoma cells. Dicentrine hydrochloride increases caspase-8, -9, -3 and poly (ADP-ribose) polymerase (PARP) activities. Dicentrine hydrochloride inhibits TNF-α-induced invasion and migration of A549 cells. Dicentrine hydrochloride significantly inhibited the TNF-α-activated TAK1, p38, JNK and Akt signaling pathways, and reduced the transcriptional activities of NF-κB and AP-1[1].
CAS Number
5742-03-0
UNSPSC
12352005
Target
Adrenergic Receptor
Type
Natural Products
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dicentrine-hydrochloride.html
Smiles
CN1[C@]2([H])C3=C(CC1)C=C(OCO4)C4=C3C5=CC(OC)=C(OC)C=C5C2.Cl
Molecular Formula
C20H22ClNO4
Molecular Weight
375.85
References & Citations
[1]Sheu-Meei Yu, et al. Effects of dicentrine, a novel α1-adrenoceptor antagonist, on human hyperplastic prostates. European Journal of Pharmacology. 1994 Jan; 252 (1) :29-34.|[2]Dicentrine Potentiates TNF-α-Induced Apoptosis and Suppresses Invasion of A549 Lung Adenocarcinoma Cells via Modulation of NF-κB and AP-1 Activation
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Dicentrine hydrochloride
CAS Number5742-03-0
PubChem CID73425389
IUPAC Name(12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene;hydrochloride
Molecular FormulaC20H22ClNO4
Molecular Weight375.8
Topological Polar Surface Area40.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity502
SMILES
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3.Cl
InChI
InChI=1S/C20H21NO4.ClH/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19;/h7-9,14H,4-6,10H2,1-3H3;1H/t14-;/m0./s1
InChIKey
KEPNLLUUOISJKZ-UQKRIMTDSA-N
Chemical Structure
2D Structure
2D structure of Dicentrine hydrochloride
CAS: 5742-03-0
CID: 73425389
Formula: C20H22ClNO4
MW: 375.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass375.1237359
Monoisotopic Mass375.1237359
Topological Polar Surface Area40.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity502
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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