Products for Research Use Only
RegisterLogin

Valategrast (hydrochloride)

CAT: 0804-HY-14189Size: 1 EachDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0804-HY-14189Size:1 Each
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
Valategrast hydrochloride (R-411) is a potent integrin α4β1 (VLA-4) and α4β7 dual antagonist. Valategrast hydrochloride has the potential for Chronic obstructive pulmonary disease (COPD) and asthma treatment[1][2].
CAS Number
828271-96-1
Product Name Alternative
R-411
UNSPSC
12352005
Hazard Statement
H302-H315-H319
Target
Integrin
Type
Reference compound
Related Pathways
Cytoskeleton
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/valategrast-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
O=C(OCCN(CC)CC)[C@H](CC1=CC=C(NC(C2=C(Cl)C=CC=C2Cl)=O)C=C1)NC(C3=C(C)C=CC=C3Cl)=O.[H]Cl
Molecular Formula
C30H33Cl4N3O4
Molecular Weight
641.41
Precautions
P264-P270-P280-P302+P352-P305+P351+P338-P330-P362+P364-P501
References & Citations
[1]Woodside DG, et al. Cell adhesion antagonists: therapeutic potential in asthma and chronic obstructive pulmonary disease. BioDrugs. 2008;22 (2) :85-100.|[2]Halland N, et al. Small Macrocycles As Highly Active Integrin α2β1 Antagonists. ACS Med Chem Lett. 2014 Jan 10;5 (2) :193-8.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
α4β1; α4β7

Chemical Information

Valategrast Hydrochloride
CAS Number828271-96-1
PubChem CID11563635
IUPAC Name2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
Molecular FormulaC30H33Cl4N3O4
Molecular Weight641.4
Topological Polar Surface Area87.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Heavy Atom Count41
Formal Charge0
Complexity812
SMILES
CCN(CC)CCOC(=O)[C@H](CC1=CC=C(C=C1)NC(=O)C2=C(C=CC=C2Cl)Cl)NC(=O)C3=C(C=CC=C3Cl)C.Cl
InChI
InChI=1S/C30H32Cl3N3O4.ClH/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33;/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37);1H/t25-;/m0./s1
InChIKey
CNNHYZRRGXZIIA-UQIIZPHYSA-N
Chemical Structure
2D Structure
2D structure of Valategrast Hydrochloride
CAS: 828271-96-1
CID: 11563635
Formula: C30H33Cl4N3O4
MW: 641.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight641.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Exact Mass641.119567
Monoisotopic Mass639.122517
Topological Polar Surface Area87.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity812
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

Related Products

CatalogName
HY-14190-01Valategrast
HY-B0500BAlverine (hydrochloride)
HY-W714513VU0469650 (hydrochloride)
HY-W708286-01α-Pyrrolidinobutiothiophenone (hydrochloride)
HY-W492795Quifenadine (hydrochloride)
HY-W012179-01Phenylpiperazine (hydrochloride)
HY-Z6449-01Phenylephrone (hydrochloride)
HY-W209279(±) Anabasine (hydrochloride)
HY-W027446-01Pyridoxal hydrochloride
HY-W011963-01Melevodopa (hydrochloride)

Alternative Products

CatalogName
MBS5778747Valategrast hydrochloride
M13520-01Valategrast
300563Ligustrazine Hydrochloride (Chuanxiongzine hydrochloride)
D3190-91GDeoxynojirimycin Hydrochloride (DNJ Hydrochloride)
OR1043462-01Hydrochloride
MBS6103001-01O-Cyclopropylmethyl-hydroxylamine, Hydrochloride (Cyclopropylmethoxyamine, Hydrochloride, Cyclopropylmethoxylamine, Hydrochloride)
C7050-01Cysteamine hydrochloride; 2-AminoeThanethiol Hydrochloride; 2-Aminoethane-1-Thiol Hydrochloride; Mercaptamine Hydrochloride
P9050-45Propargylamine, Hydrochloride (2-Propynylamine, Hydrochloride)
46264200Thiamine hydrochloride (Vitamin B1 hydrochloride)
MBS6076243-01N-Butyldeoxynojirimycin, Hydrochloride (Miglustat, Hydrochloride)

Popular Products