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Trans-Ned 19

CAT: 0013-GTR19205305-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205305-02Size:5 mg
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Description
Trans-Ned 19 is a pharmacological inhibitor that antagonizes NAADP receptors and blocks two-pore channels (TPCs) . It is used in research to suppress intracellular calcium signaling, as demonstrated by its inhibition of calcium signals in HUVECs and histamine-induced vasodilation in isolated rat aorta.
CAS Number
1354235-96-3
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Purity
99.87% (May vary between batches)
Smiles
C (O) (=O) [C@@H]1CC2=C ([C@H] (N1) C3=CC (CN4CCN (CC4) C5=C (F) C=CC=C5) =C (OC) C=C3) NC=6C2=CC=CC6
Molecular Formula
C30H31FN4O3
Molecular Weight
514.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ned-19

Trans-Ned 19 is a member of the class of beta-carbolines that is 2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid in which one of the methylene protons at position 1 has been replaced by a 3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl group. It has a role as a nicotinic acid adenine dinucleotide phosphate receptor antagonist. It is a monomethoxybenzene, an alpha-amino acid, a N-arylpiperazine, a member of beta-carbolines and a member of monofluorobenzenes.

CAS Number1354235-96-3
PubChem CID1427628
IUPAC Name(1R,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Molecular FormulaC30H31FN4O3
Molecular Weight514.6
XLogP2
Topological Polar Surface Area80.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity810
SMILES
COC1=C(C=C(C=C1)[C@@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F
InChI
InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m0/s1
InChIKey
FUHCEERDBRGPQZ-LBNVMWSVSA-N
Chemical Structure
2D Structure
2D structure of Ned-19
CAS: 1354235-96-3
CID: 1427628
Formula: C30H31FN4O3
MW: 514.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.6
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass514.23801903
Monoisotopic Mass514.23801903
Topological Polar Surface Area80.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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