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PD-L1-IN-7

CAT: 0804-HY-163958Size: 1 EachDry Ice: NoHazardous: No
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Description
PD-L1-IN-7 (compound CB31) is an inhibitor of PD-L1, which can induce PD-L1 internalization and PD-L1 retention in cells. PD-L1-IN-7 can inhibit the interaction of PD-1/PD-L1 (IC50: 0.2 nM), change the glycosylation pattern, and promote PD-L1 degradation. PD-L1-IN-7 can also enhance T cell infiltration, amplify T cell function and the ability to kill tumor cells[1].
CAS Number
3024733-03-4
UNSPSC
12352005
Target
PD-1/PD-L1
Type
Reference compound
Related Pathways
Immunology/Inflammation
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pd-l1-in-7.html
Smiles
CC1=C(C=CC=C1C2=NC3=CC(CN([C@@H]4CC[C@H](CC4)C(O)=O)C)=CC(C#N)=C3O2)C5=C6C(N(C7=CC(OC)=C(C(OC)=C7)CN([C@H]8[C@H](COCC8)O)C)N=C6)=CC=C5
Molecular Formula
C46H50N6O7
Molecular Weight
798.93
References & Citations
[1]Design, synthesis, and optimization of novel PD-L1 inhibitors and the identification of a highly potent and orally bioavailable PD-L1 inhibitor
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PD-L1-IN-7
CAS Number3024733-03-4
PubChem CID170645474
IUPAC Name4-[[7-cyano-2-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
Molecular FormulaC46H50N6O7
Molecular Weight798.9
XLogP4
Topological Polar Surface Area159
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count59
Formal Charge0
Complexity1430
SMILES
CC1=C(C=CC=C1C2=NC3=CC(=CC(=C3O2)C#N)CN(C)C4CCC(CC4)C(=O)O)C5=C6C=NN(C6=CC=C5)C7=CC(=C(C(=C7)OC)CN(C)[C@@H]8CCOC[C@@H]8O)OC
InChI
InChI=1S/C46H50N6O7/c1-27-33(8-6-9-34(27)45-49-38-19-28(18-30(22-47)44(38)59-45)24-50(2)31-14-12-29(13-15-31)46(54)55)35-10-7-11-39-36(35)23-48-52(39)32-20-42(56-4)37(43(21-32)57-5)25-51(3)40-16-17-58-26-41(40)53/h6-11,18-21,23,29,31,40-41,53H,12-17,24-26H2,1-5H3,(H,54,55)/t29?,31?,40-,41+/m1/s1
InChIKey
ZKZHDUALTZTLCZ-PXCHNUFFSA-N
Chemical Structure
2D Structure
2D structure of PD-L1-IN-7
CAS: 3024733-03-4
CID: 170645474
Formula: C46H50N6O7
MW: 798.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight798.9
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass798.37409796
Monoisotopic Mass798.37409796
Topological Polar Surface Area159 Ų
Heavy Atom Count59
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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