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Also known as: 7hp349, 1378535-08-0, 7hp-349, Alintegimod [inn], Nx38vst3gu, Schembl6121788

Molecular Formula

C₂₈H₃₂N₂O₆S₄

Molecular Weight

620.8 g/mol

InChI Key

PSBCCRKKPBQYJK-UHFFFAOYSA-N

FDA UNII

NX38VST3GU

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. 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.

1 2D Structure

Alintegimod

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[2-[bis(thiophen-2-ylmethyl)carbamoyloxy]ethoxy]ethoxy]ethyl N,N-bis(thiophen-2-ylmethyl)carbamate

2.1.2 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

2.1.3 InChI Key

PSBCCRKKPBQYJK-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

NX38VST3GU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 7hp349

2. 1378535-08-0

3. 7hp-349

4. Alintegimod [inn]

5. Nx38vst3gu

6. Schembl6121788

7. Chembl5314453

8. Glxc-26813

9. Da-70694

10. Ms-30785

11. Hy-152832

12. Cs-0641065

13. [ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{bis[(thiophen-2-yl)methyl]carbamate}

14. C,c'-[1,2-ethanediylbis(oxy-2,1-ethanediyl)] Bis[n,n-bis(2-thienylmethyl)carbamate]

15. Carbamic Acid, N,n-bis(2-thienylmethyl)-, C,c'-[1,2-ethanediylbis(oxy-2,1-ethanediyl)] Ester

2.4 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₂N₂O₆S₄
Molecular Weight	620.8 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	19
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	191
Heavy Atom Count	40
Formal Charge	0
Complexity	658
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1