Bosmolisib
Also known as 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one, Pyrido[2,3-d]pyrimidin-5(8H)-one, 4-[[(1S)-1-(4,8-dichloro-1,2-dihydro-1-oxo-2-phenyl-3-isoquinolinyl)ethyl]amino]-, example 1
Key facts
What buyers check first
- CAS number
- 2055765-77-8
- Formula
- C24H17Cl2N5O2
- Molar mass
- 478.34 g/mol
- HS code
- 293359
- Category
- Screening compounds
What is Bosmolisib?
Plain description, key identifiers and synonyms
Bosmolisib is an orally bioavailable inhibitor of phosphoinositide 3-kinase delta (PI3-kinase subunit delta, PI3K-delta, PI3Kdelta) and DNA-dependent protein kinase (DNA-PK), with potential antineoplastic and immunomodulating activities. Upon oral administration, bosmolisib inhibits the activity of both PI3K-delta and DNA-PK. This prevents PI3K-mediated signaling pathways and may lead to the inhibition of cancer cell growth in PI3K-overexpressing tumor cells. Specifically, since PI3K regulates c-myc expression, inhibition of PI3K signaling may lead to a decrease in proliferation of c-myc-expressing tumor cells. Also, by inhibiting the activity of DNA-PK, bosmolisib interferes with the non-homologous end joining (NHEJ) process and prevents the repair of DNA double strand breaks (DSBs) caused by ionizing radiation or chemotherapeutic treatment.
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This increases chemo- and radiotherapy cytotoxicity by inhibiting the ability of tumor cells to repair damaged DNA. The PI3K pathway is upregulated in a variety of tumors and plays an important role in regulating cancer cell proliferation, growth, and survival. DNA-PK is activated upon DNA damage and plays a key role in repairing double-stranded DNA breaks. The enhanced ability of tumor cells to repair DSBs plays a major role in the resistance of tumor cells to chemo- and radiotherapy. In addition, bosmolisib is able to decrease Tregs and increase CD8 lymphocytes.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
- CAS number
- 2055765-77-8
- Molecular formula
- C24H17Cl2N5O2
- UNII
- FJ5CTS1VNJ
- InChIKey
- HIXUFHUKIOTXLJ-ZDUSSCGKSA-N
- InChI
- InChI=1S/C24H17Cl2N5O2/c1-13(30-23-19-17(32)10-11-27-22(19)28-12-29-23)21-20(26)15-8-5-9-16(25)18(15)24(33)31(21)14-6-3-2-4-7-14/h2-13H,1H3,(H2,27,28,29,30,32)/t13-/m0/s1
- Canonical SMILES
- CC(Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(Cl)c2c(=O)n1-c1ccccc1
- Isomeric SMILES
- C[C@@H](C1=C(C2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)Cl)NC4=NC=NC5=C4C(=O)C=CN5
Synonyms
- 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
- Pyrido[2,3-d]pyrimidin-5(8H)-one, 4-[[(1S)-1-(4,8-dichloro-1,2-dihydro-1-oxo-2-phenyl-3-isoquinolinyl)ethyl]amino]-
- example 1
- example 10
- 4-[[(1S)-1-(4, 8-Dichloro-1-oxo-2-phenyl-3-isoquinolyl) ethyl] amino]-8H- pyrido[2,3-d] pyrimidin-5-one]
- 4-{[(1S)-1-(4,8-dichloro-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-5(8H)-one
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 478.34 g/molcalc.Computed value |
|---|---|
| Exact mass | 477.0759 Dacalc.Computed value |
| LogP (octanol/water) | 5.1calc.Computed value |
| Topological polar surface area | 92.67 Ųcalc.Computed value |
| Hydrogen bond donors | 2calc.Computed value |
| Hydrogen bond acceptors | 5calc.Computed value |
| Rotatable bonds | 4calc.Computed value |
| Heavy atoms | 33calc.Computed value |
| Rings | 5calc.Computed value |
| Aromatic rings | 5calc.Computed value |
| Fraction sp3 carbons | 0.08calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 1calc.Computed value |
| Lipinski rule of five | Passes (1 violation)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
![Murcko scaffold of this chemical, O=c1cc[nH]c2ncnc(NCc3cc4ccccc4c(=O)n3-c3ccccc3)c12](/scaffold/RRNXNOGAENTUHR-UHFFFAOYSA-N/structure.svg)
O=c1cc[nH]c2ncnc(NCc3cc4ccccc4c(=O)n3-c3ccccc3)c12
5 rings, 30 atoms.
No other chemical in our database has this scaffold.
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Bosmolisib suppliers
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Bosmolisib price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Roles
- antineoplastic agent
- pharmaceutical
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Bosmolisib is traded under.
Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other
- Ireland43.6%
- Switzerland * partner reported26.3%
- China7.9%
- Slovenia30.3%
- United States30.1%
- Germany15.3%
* Partner reported figures, a lower bound.
The HS code shown for Bosmolisib is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Frequently asked questions
Quick answers about Bosmolisib, based on the data on this page
What is Bosmolisib?
What is the CAS number of Bosmolisib?
What is the molecular formula and weight of Bosmolisib?
What is Bosmolisib used for?
Is Bosmolisib hazardous?
What is the HS code of Bosmolisib?
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What is the price of Bosmolisib?
Guides for buyers
Practical guides that help when you source, ship or handle Bosmolisib
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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