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Ned-K

CAT: 0931-T63649Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T63649Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2250019-90-8
Target
Calcium Channel, Others
Related Pathways
Membrane transporter/Ion channel, Others, Metabolism
Bioactivity
Ned-K, a nicotinic acid adenine dinucleotide phosphate (NAADP) antagonist, exhibits inhibitory effects on myocardial ischemia and reperfusion (sIR) -induced calcium oscillations.
Smiles
C(O)(=O)[C@@H]1CC2=C([C@H](N1)C3=CC(CN4CCN(CC4)C5=C(C#N)C=CC=C5)=C(OC)C=C3)NC=6C2=CC=CC6
Molecular Formula
C31H31N5O3
Molecular Weight
521.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1R,3S)-1-[3-[[4-(2-Cyanophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CAS Number2250019-90-8
PubChem CID127021041
IUPAC Name(1R,3S)-1-[3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Molecular FormulaC31H31N5O3
Molecular Weight521.6
XLogP1.7
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity900
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=C6C#N
InChI
InChI=1S/C31H31N5O3/c1-39-28-11-10-20(29-30-24(17-26(34-29)31(37)38)23-7-3-4-8-25(23)33-30)16-22(28)19-35-12-14-36(15-13-35)27-9-5-2-6-21(27)18-32/h2-11,16,26,29,33-34H,12-15,17,19H2,1H3,(H,37,38)/t26-,29+/m0/s1
InChIKey
LMTWTJMBOFXQTH-LITSAYRRSA-N
Chemical Structure
2D Structure
2D structure of (1R,3S)-1-[3-[[4-(2-Cyanophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CAS: 2250019-90-8
CID: 127021041
Formula: C31H31N5O3
MW: 521.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.6
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass521.24268987
Monoisotopic Mass521.24268987
Topological Polar Surface Area105 Ų
Heavy Atom Count39
Formal Charge0
Complexity900
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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