PD1-PDL1 inhibitor 1 (PD1-PDL1-IN1)
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MedKoo CAT#: 406744

CAS#: 1675201-83-8

Description: PD1-PDL1 inhibitor 1, also known as PD1-PDL1-IN1, is an inhibitor of the PD-1 /PD-Ll protein/protein interaction. PD1-PDL1 inhibitor is an immunomodulator. Programmed death-ligand 1 (PD-L1) also known as cluster of differentiation 274 (CD274) or B7 homolog 1 (B7-H1) is a protein that in humans is encoded by the CD274 gene. It appears that upregulation of PD-L1 may allow cancers to evade the host immune system.

Chemical Structure

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PD1-PDL1 inhibitor 1 (PD1-PDL1-IN1)
CAS# 1675201-83-8
Product data Instruction

Theoretical Analysis

MedKoo Cat#: 406744
Name: PD1-PDL1 inhibitor 1 (PD1-PDL1-IN1)
CAS#: 1675201-83-8
Chemical Formula: C29H33NO5
Exact Mass: 475.24
Molecular Weight: 475.590
Elemental Analysis: C, 73.24; H, 6.99; N, 2.95; O, 16.82

Price and Availability

Size Price Availability Quantity
25mg USD 150 Ready to ship
50mg USD 250 Ready to ship
100mg USD 450 Ready to ship
200mg USD 750 Ready to ship
500mg USD 1650 Ready to ship
1g USD 2950 Ready to ship
2g USD 5250 2 Weeks
5g USD 8950 2 Weeks
Bulk inquiry

Synonym: PD1-PDL1 inhibitor 1; PD1-PDL1-IN1; PD-1/PD-L1 inhibitor 1; PD-1/PD-L1 inhibitor 1

IUPAC/Chemical Name: (2S)-1-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

InChi Key: ZBOYJODMIAUJHH-SANMLTNESA-N

InChi Code: InChI=1S/C29H33NO5/c1-20-22(12-9-13-24(20)21-10-5-4-6-11-21)19-35-23-16-27(33-2)25(28(17-23)34-3)18-30-15-8-7-14-26(30)29(31)32/h4-6,9-13,16-17,26H,7-8,14-15,18-19H2,1-3H3,(H,31,32)/t26-/m0/s1

SMILES Code: O=C([C@H]1N(CC2=C(OC)C=C(OCC3=CC=CC(C4=CC=CC=C4)=C3C)C=C2OC)CCCC1)O

Appearance: White to off-white crystalline solid.

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO, not in water

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info: An analysis of 196 tumor specimens from patients with renal cell carcinoma found that high tumor expression of PD-L1 was associated with increased tumor aggressiveness and a 4.5-fold increased risk of death.[12] Ovarian cancer patients with higher expression of PD-L1 had a significantly poorer prognosis than those with lower expression. PD-L1 expression correlated inversely with intraepithelial CD8+ T-lymphocyte count, suggesting that PD-L1 on tumor cells may suppress antitumor CD8+ T cells. Many PD-L1 inhibitors are in development as immuno-oncology therapies and are showing good results in clinical trials The PD-1/PD-L1 interaction is implicated in autoimmunity from several lines of evidence. NOD mice, an animal model for autoimmunity that exhibit a susceptibility to spontaneous development of type I diabetes and other autoimmune diseases, have been shown to develop precipitated onset of diabetes from blockade of PD-1 or PD-L1 (but not PD-L2). In humans, PD-L1 was found to have altered expression in pediatric patients with Systemic lupus erythematosus. Studying isolated PBMC from healthy children, immature myeloid dendritic cells and monocytes expressed little PD-L1 at initial isolation, but spontaneously up-regulated PD-L1 by 24 hours. In contrast, both mDC and monocytes from patients with active SLE failed to upregulate PD-L1 over a 5 day time course, expressing this protein only during disease remissions. This may be one mechanism whereby peripheral tolerance is lost in SLE. (from https://en.wikipedia.org/wiki/PD-L1)

Biological target: PD1-PDL1 is an inhibitor of the PD-1/PD-L1 protein/protein interaction (IC50 between 6 and 100 nM).
In vitro activity: Recently PD1/PDL1-inhibitors have shown promising results in different carcinomas with correlation between PDL1 tumor expression and responses. PDL1 mRNA expression was retrospectively analyzed in 45 breast cancer cell lines and 5,454 breast cancers profiled using DNA microarrays. Luminal cell lines (N=16) showed lower PDL1 expression level than basal cell lines (N=11; p=1.46E-03, Tukey test) and mesenchymal cell lines (N=8; p=2.0E-04, Tukey test). PDL1 expression was similar between basal and mesenchymal cell lines (p=0.34, Turkey test;Figure11 and Supplementary Figure 1). PDL1 expression was analyzed in 5,454 clinical breast cancer samples pooled from 18 data sets (Supplementary Tables 2-3): 1076 tumors (20%) showed PDL1 upregulation when compared to normal breast (ratio T/NB ≥2; “PDL1-up” group), and 4378 (80%) did not show upregulation (ratio <2; “PDL1-no up” group). The study, together with the known link between PDL1 expression and tumor response to PDL1-inhibitors, suggests that the therapeutic targeting of PDL1 in basal breast cancers could enhance the local immune response, thus providing an antitumor effect and decreasing the metastatic risk and improving the therapeutic response when associated with immunogenic anticancer chemotherapy such as doxorubicin. Reference: Oncotarget. 2015 Mar 10; 6(7): 5449–5464. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4467160/
In vivo activity: TBD

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 10.0 21.00

Preparing Stock Solutions

The following data is based on the product molecular weight 475.59 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol: 1. Sabatier R, Finetti P, Mamessier E, Adelaide J, Chaffanet M, Ali HR, Viens P, Caldas C, Birnbaum D, Bertucci F. Prognostic and predictive value of PDL1 expression in breast cancer. Oncotarget. 2015 Mar 10;6(7):5449-64. doi: 10.18632/oncotarget.3216. PMID: 25669979; PMCID: PMC4467160. 2. Filippova N, Yang X, An Z, Nabors LB, Pereboeva L. Blocking PD1/PDL1 Interactions Together with MLN4924 Therapy is a Potential Strategy for Glioma Treatment. J Cancer Sci Ther. 2018;10(8):190-197. doi: 10.4172/1948-5956.1000543. Epub 2018 Aug 6. PMID: 30393513; PMCID: PMC6214201.
In vitro protocol: 1. Sabatier R, Finetti P, Mamessier E, Adelaide J, Chaffanet M, Ali HR, Viens P, Caldas C, Birnbaum D, Bertucci F. Prognostic and predictive value of PDL1 expression in breast cancer. Oncotarget. 2015 Mar 10;6(7):5449-64. doi: 10.18632/oncotarget.3216. PMID: 25669979; PMCID: PMC4467160. 2. Filippova N, Yang X, An Z, Nabors LB, Pereboeva L. Blocking PD1/PDL1 Interactions Together with MLN4924 Therapy is a Potential Strategy for Glioma Treatment. J Cancer Sci Ther. 2018;10(8):190-197. doi: 10.4172/1948-5956.1000543. Epub 2018 Aug 6. PMID: 30393513; PMCID: PMC6214201.
In vivo protocol: TBD

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