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α-Obscurine derivative-1

CAT: 0804-HY-177955Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-177955Size:1 Each
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Description
α-Obscurine derivative-1 (Compound 7) is a α-Obscurine derivative. α-Obscurine derivative-1 inhibits CaV3.1 ion channel current with an IC50 of 0.19 μM. α-Obscurine derivative-1 can be used in the research of neurological disorders[1].
CAS Number
3093625-46-5
UNSPSC
12352005
Target
Calcium Channel; Drug Derivative
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling; Others
Field of Research
Neurological Disease
Smiles
C[C@@H]1C[C@H]2CC3=C(C=CC(OCC4=CC=CC=C4)=N3)[C@]5(C1)NCCC[C@@]52[H]
Molecular Formula
C23H28N2O
Molecular Weight
348.48
References & Citations
[1]Zhao, et al. Lycopodium alkaloid α-obscurine derivatives and pharmaceutical compositions and applications thereof. CN120329301A. China. 2024-01-18.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
T-type calcium channel

Chemical Information

(1R,9S,10R,16R)-16-methyl-5-phenylmethoxy-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CAS Number3093625-46-5
PubChem CID178421099
IUPAC Name(1R,9S,10R,16R)-16-methyl-5-phenylmethoxy-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
Molecular FormulaC23H28N2O
Molecular Weight348.5
XLogP4.4
Topological Polar Surface Area34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity491
SMILES
C[C@@H]1C[C@H]2CC3=C(C=CC(=N3)OCC4=CC=CC=C4)[C@@]5(C1)[C@@H]2CCCN5
InChI
InChI=1S/C23H28N2O/c1-16-12-18-13-21-20(23(14-16)19(18)8-5-11-24-23)9-10-22(25-21)26-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,16,18-19,24H,5,8,11-15H2,1H3/t16-,18+,19-,23-/m1/s1
InChIKey
WRSMMNHOUQBZSD-YCMMZOLNSA-N
Chemical Structure
2D Structure
2D structure of (1R,9S,10R,16R)-16-methyl-5-phenylmethoxy-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CAS: 3093625-46-5
CID: 178421099
Formula: C23H28N2O
MW: 348.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.5
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass348.220163521
Monoisotopic Mass348.220163521
Topological Polar Surface Area34.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity491
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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