Alintegimod
Also known as [ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{bis[(thiophen-2-yl)methyl]carbamate}, C,C'-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)] bis[N,N-bis(2-thienylmethyl)carbamate], 2-[2-[2-[bis(thiophen-2-ylmethyl)carbamoyloxy]ethoxy]ethoxy]ethyl N,N-bis(thiophen-2-ylmethyl)carbamate
Key facts
What buyers check first
- CAS number
- 1378535-08-0
- Formula
- C28H32N2O6S4
- Molar mass
- 620.84 g/mol
- HS code
- 293499
- Category
- Screening compounds
What is Alintegimod?
Plain description, key identifiers and synonyms
Alintegimod is an orally bioavailable, allosteric, small molecule activator of integrin cell adhesion receptors very late antigen-4 (VLA-4, integrin alpha4/beta1) and lymphocyte function-associated antigen-1 (LFA-1, integrin alphaL/beta2), with potential immunomodulatory and antineoplastic activities. Upon oral administration, alintegimod activates VLA-4 and LFA-1 expressed on the surface of leukocytes, thereby promoting the VLA-4- and LFA-1-mediated adhesion of leukocytes to counter-receptors vascular cell adhesion molecule-1 (VCAM-1) and intercellular adhesion molecule 1 (ICAM-1). This may promote VLA-4/VCAM-1- and LFA-1/ICAM-1-mediated cell-cell adhesion between naive T-cells and antigen presenting cells (APCs) and enhance T-cell activation.
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The enhanced VCAM-1 and ICAM-1 binding by the activated integrins expressed on activated T-cells may also promote intratumoral T-cell accumulation and infiltration. This may lead to enhanced T-cell-mediated killing of tumor cells. Integrins VLA-4 and LFA-1 are cellular adhesion molecules (CAMs) that play key roles in antigen presentation and leukocyte migration.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 2-[2-[2-[bis(thiophen-2-ylmethyl)carbamoyloxy]ethoxy]ethoxy]ethyl N,N-bis(thiophen-2-ylmethyl)carbamate
- CAS number
- 1378535-08-0
- Molecular formula
- C28H32N2O6S4
- UNII
- NX38VST3GU
- InChIKey
- PSBCCRKKPBQYJK-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H32N2O6S4/c31-27(29(19-23-5-1-15-37-23)20-24-6-2-16-38-24)35-13-11-33-9-10-34-12-14-36-28(32)30(21-25-7-3-17-39-25)22-26-8-4-18-40-26/h1-8,15-18H,9-14,19-22H2
- SMILES (canonical and isomeric)
- C1=CSC(=C1)CN(CC2=CC=CS2)C(=O)OCCOCCOCCOC(=O)N(CC3=CC=CS3)CC4=CC=CS4
Synonyms
- [ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{bis[(thiophen-2-yl)methyl]carbamate}
- C,C'-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)] bis[N,N-bis(2-thienylmethyl)carbamate]
- 2-[2-[2-[bis(thiophen-2-ylmethyl)carbamoyloxy]ethoxy]ethoxy]ethyl N,N-bis(thiophen-2-ylmethyl)carbamate
- Carbamic acid, N,N-bis(2-thienylmethyl)-, C,C'-[1,2-ethanediylbis(oxy-2,1-ethanediyl)] ester
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 | 620.84 g/molcalc.Computed value |
|---|---|
| Exact mass | 620.1143 Dacalc.Computed value |
| LogP (octanol/water) | 6.94calc.Computed value |
| Topological polar surface area | 77.54 Ųcalc.Computed value |
| Hydrogen bond donors | 0calc.Computed value |
| Hydrogen bond acceptors | 10calc.Computed value |
| Rotatable bonds | 17calc.Computed value |
| Heavy atoms | 40calc.Computed value |
| Rings | 4calc.Computed value |
| Aromatic rings | 4calc.Computed value |
| Fraction sp3 carbons | 0.36calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Lipinski rule of five | Fails (2 violations)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
O=C(OCCOCCOCCOC(=O)N(Cc1cccs1)Cc1cccs1)N(Cc1cccs1)Cc1cccs1
4 rings, 40 atoms. This chemical is the scaffold itself.
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.
Alintegimod suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
Post one free request and suppliers who make or trade Alintegimod can send you quotes. Your contact details stay private until you accept a quote.
Alintegimod 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 Alintegimod is traded under.
Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934
- United States24.5%
- Germany23.1%
- Japan4.5%
The HS code shown for Alintegimod is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Same formula isomers
Different compounds that share this molecular formula
Frequently asked questions
Quick answers about Alintegimod, based on the data on this page
What is Alintegimod?
What is the CAS number of Alintegimod?
What is the molecular formula and weight of Alintegimod?
What is Alintegimod used for?
Is Alintegimod hazardous?
What is the HS code of Alintegimod?
Where can I buy Alintegimod?
What is the price of Alintegimod?
Guides for buyers
Practical guides that help when you source, ship or handle Alintegimod
- 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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