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A3N19

CAT: 0013-GTR19184507-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184507-03Size:100 mg
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Description
A3N19 is a potent small molecule non-nucleoside reverse transcriptase inhibitor (NNRTI) of HIV-1, exhibiting an EC50 of 3.28 nM against the IIIB strain. It serves as a valuable research tool for investigating HIV replication mechanisms and evaluating antiviral strategies in both cellular and biochemical assays.
CAS Number
2249755-49-3
Field of Research
Infectious Disease & Virology, Protein Biochemistry
Smiles
O (C1=C2C (=NC (NC3CCN (CC4=CN (CC5=CC=C (C (N) =O) C=C5) N=N4) CC3) =N1) C=CS2) C6=C (C) C=C (C#N) C=C6C
Molecular Formula
C31H31N9O2S
Molecular Weight
593.7
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[[4-[[4-[[4-(4-Cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]methyl]benzamide
CAS Number2249755-49-3
PubChem CID162652884
IUPAC Name4-[[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]methyl]benzamide
Molecular FormulaC31H31N9O2S
Molecular Weight593.7
XLogP4.3
Topological Polar Surface Area176
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity970
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC3=C2SC=C3)NC4CCN(CC4)CC5=CN(N=N5)CC6=CC=C(C=C6)C(=O)N)C)C#N
InChI
InChI=1S/C31H31N9O2S/c1-19-13-22(15-32)14-20(2)27(19)42-30-28-26(9-12-43-28)35-31(36-30)34-24-7-10-39(11-8-24)17-25-18-40(38-37-25)16-21-3-5-23(6-4-21)29(33)41/h3-6,9,12-14,18,24H,7-8,10-11,16-17H2,1-2H3,(H2,33,41)(H,34,35,36)
InChIKey
VXMHGGPCMIWHJI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[4-[[4-[[4-(4-Cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]methyl]benzamide
CAS: 2249755-49-3
CID: 162652884
Formula: C31H31N9O2S
MW: 593.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.7
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass593.23214244
Monoisotopic Mass593.23214244
Topological Polar Surface Area176 Ų
Heavy Atom Count43
Formal Charge0
Complexity970
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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CatalogName
T64198-01A3N19

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