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Harmaline analog

CAT: 0804-HY-149460-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-149460-01Size:1 mg
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Description
Harmaline analog (compound 3) is a selective cyclooxygenase-2 (COX-2) inhibitor with an IC50 of 0.145 μM[1].
CAS Number
2411677-02-4
UNSPSC
12352005
Target
COX
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/harmaline-analog.html
Solubility
10 mM in DMSO
Smiles
ClC1=CC=C(CN2C3=C(C4=C2C(C)=NCC4)C=C(OC)C=C3)C=C1
Molecular Formula
C20H19ClN2O
Molecular Weight
338.83
References & Citations
[1]Uddin MJ, et al. Harmaline Analogs as Substrate-Selective Cyclooxygenase-2 Inhibitors. ACS Med Chem Lett. 2020 Feb 14;11 (10) :1881-1885.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hamaline
CAS Number2411677-02-4
PubChem CID145927371
IUPAC Name9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydropyrido[3,4-b]indole
Molecular FormulaC20H19ClN2O
Molecular Weight338.8
XLogP4.2
Topological Polar Surface Area26.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity474
SMILES
CC1=NCCC2=C1N(C3=C2C=C(C=C3)OC)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H19ClN2O/c1-13-20-17(9-10-22-13)18-11-16(24-2)7-8-19(18)23(20)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3
InChIKey
SRMUEFRMPPZYOH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hamaline
CAS: 2411677-02-4
CID: 145927371
Formula: C20H19ClN2O
MW: 338.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.8
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass338.1185909
Monoisotopic Mass338.1185909
Topological Polar Surface Area26.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity474
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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