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HBV/HDV-IN-1

CAT: 0931-T88103-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88103-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3034161-55-9
Target
PD-1/PD-L1, HBV
Related Pathways
Cell Cycle/Checkpoint, Immunology/Inflammation, Microbiology/Virology, Apoptosis
Bioactivity
HBV/HDV-IN-1 (Compd 122) serves as an inhibitor for HBV, HDV, and PD-1/PD-L1, exhibiting EC50 values of 8 nM in T cell activation and 35 nM in PD-L1 internalization.
Smiles
ClC1=C(N=CC=C1C=2N=C(OC)C(CNC[C@H]3NC(=O)CC3)=CC2)C4=C(Cl)C(NC(=O)C5=CC(OC)=C(CNC6CCN(C(C)=O)CC6)C=N5)=CC=C4
Molecular Formula
C38H42Cl2N8O5
Molecular Weight
761.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hbv/hdv-IN-1
CAS Number3034161-55-9
PubChem CID171490381
IUPAC Name5-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-4-methoxypyridine-2-carboxamide
Molecular FormulaC38H42Cl2N8O5
Molecular Weight761.7
XLogP3
Topological Polar Surface Area160
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count53
Formal Charge0
Complexity1220
SMILES
CC(=O)N1CCC(CC1)NCC2=CN=C(C=C2OC)C(=O)NC3=CC=CC(=C3Cl)C4=NC=CC(=C4Cl)C5=NC(=C(C=C5)CNC[C@@H]6CCC(=O)N6)OC
InChI
InChI=1S/C38H42Cl2N8O5/c1-22(49)48-15-12-25(13-16-48)43-19-24-20-44-31(17-32(24)52-2)37(51)46-30-6-4-5-28(34(30)39)36-35(40)27(11-14-42-36)29-9-7-23(38(47-29)53-3)18-41-21-26-8-10-33(50)45-26/h4-7,9,11,14,17,20,25-26,41,43H,8,10,12-13,15-16,18-19,21H2,1-3H3,(H,45,50)(H,46,51)/t26-/m0/s1
InChIKey
IJZMUTFIXBQEQY-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of Hbv/hdv-IN-1
CAS: 3034161-55-9
CID: 171490381
Formula: C38H42Cl2N8O5
MW: 761.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight761.7
XLogP33
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass760.2655219
Monoisotopic Mass760.2655219
Topological Polar Surface Area160 Ų
Heavy Atom Count53
Formal Charge0
Complexity1220
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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