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GSK3839919A

CAT: 0804-HY-153247Size: 1 EachDry Ice: NoHazardous: No
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Description
GSK3839919A is a potent and allosteric HIV-1integrase inhibitor[1].
CAS Number
2081127-77-5
UNSPSC
12352005
Target
HIV Integrase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/gsk3839919a.html
Solubility
10 mM in DMSO
Smiles
CC(C)(C)O[C@@H](C1=C(N2CCC(C)(CC2)C)C(C3=CC=C(CN(CC4)CC5=C(C=CC=C5Cl)C)C4=C3)=CN=C1C)C(O)=O
Molecular Formula
C36H46ClN3O3
Molecular Weight
604.22
References & Citations
[1]Mark A, et al. Expeditious Synthesis of a Potent Allosteric HIV-1 Integrase Inhibitor GSK3839919A. RETURN TO ISSUEPREVARTICLENEXT
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
CAS Number2081127-77-5
PubChem CID126573008
IUPAC Name(2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
Molecular FormulaC36H46ClN3O3
Molecular Weight604.2
XLogP5.2
Topological Polar Surface Area65.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity929
SMILES
CC1=C(C(=CC=C1)Cl)CN2CCC3=C(C2)C=CC(=C3)C4=CN=C(C(=C4N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C
InChI
InChI=1S/C36H46ClN3O3/c1-23-9-8-10-30(37)29(23)22-39-16-13-25-19-26(11-12-27(25)21-39)28-20-38-24(2)31(33(34(41)42)43-35(3,4)5)32(28)40-17-14-36(6,7)15-18-40/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1
InChIKey
KETKYQCQNXUIQX-XIFFEERXSA-N
Chemical Structure
2D Structure
2D structure of (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
CAS: 2081127-77-5
CID: 126573008
Formula: C36H46ClN3O3
MW: 604.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.2
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass603.3227700
Monoisotopic Mass603.3227700
Topological Polar Surface Area65.9 Ų
Heavy Atom Count43
Formal Charge0
Complexity929
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19218808-01GSK3839919A

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