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HBV/HDV-IN-2

CAT: 0804-HY-161605Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-161605Size:1 Each
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Description
HBV/HDV-IN-2 (Compd 143) is a HBV, HDV and PD-1/PD-L1 inhibitor, with an EC50 of 35 nM for T cell activation[1].
CAS Number
3034161-76-4
UNSPSC
12352005
Target
HBV; PD-1/PD-L1
Type
Reference compound
Related Pathways
Anti-infection; Immunology/Inflammation
Applications
COVID-19-anti-virus
Field of Research
Cancer; Infection; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/hbv-hdv-in-2.html
Smiles
CC1=C(C=CC=C1NC(C2=CC(OC)=C(CN3CC[C@@H](O)C3)C=N2)=O)C4=NC=CC(C5=CC=C(CNC6CCN(C(C)=O)CC6)C(OC)=N5)=C4Cl
Molecular Formula
C38H44ClN7O5
Molecular Weight
714.25
References & Citations
[1]Andrew G. Cole, et al. Substituted 1-arylaminocarbonyl-1'-heteroaryl compounds, substituted 1-heteroarylaminocarbonyl-1'-heteroaryl compounds and methods using same. Patent. WO2024069448A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hbv/hdv-IN-2
CAS Number3034161-76-4
PubChem CID171490025
IUPAC NameN-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carboxamide
Molecular FormulaC38H44ClN7O5
Molecular Weight714.3
XLogP3.2
Topological Polar Surface Area142
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count51
Formal Charge0
Complexity1130
SMILES
CC1=C(C=CC=C1NC(=O)C2=NC=C(C(=C2)OC)CN3CC[C@H](C3)O)C4=NC=CC(=C4Cl)C5=NC(=C(C=C5)CNC6CCN(CC6)C(=O)C)OC
InChI
InChI=1S/C38H44ClN7O5/c1-23-29(6-5-7-31(23)43-37(49)33-18-34(50-3)26(20-42-33)21-45-15-13-28(48)22-45)36-35(39)30(10-14-40-36)32-9-8-25(38(44-32)51-4)19-41-27-11-16-46(17-12-27)24(2)47/h5-10,14,18,20,27-28,41,48H,11-13,15-17,19,21-22H2,1-4H3,(H,43,49)/t28-/m1/s1
InChIKey
HBOBCJHFWLSZQO-MUUNZHRXSA-N
Chemical Structure
2D Structure
2D structure of Hbv/hdv-IN-2
CAS: 3034161-76-4
CID: 171490025
Formula: C38H44ClN7O5
MW: 714.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight714.3
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass713.3092452
Monoisotopic Mass713.3092452
Topological Polar Surface Area142 Ų
Heavy Atom Count51
Formal Charge0
Complexity1130
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

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