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valategrast , CAS No.220847-86-9, Inhibitor of integrin α4β1;Inhibitor of integrin α4β7;Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor)

COA

Grade & Purity:

Moligand™

Cas Number: 220847-86-9
PubChem CID: 11563636

In stock

Item Number

V614701

Grouped product items
SKU	Size	Availability	Price	Qty
V614701-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,334.90
V614701-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,001.90

View related series

integrin α4β1 Inhibitor (6) integrin α4β7 Inhibitor (5) integrin，alpha 4 subunit (antigen CD49D，alpha 4 subunit of VLA-4 receptor) Inhibitor (5)

Basic Description

Synonyms	R411 FREE BASE \| R-411 FREE BASE \| AKOS040740512 \| L-PHENYLALANINE,N-(2-CHLORO-6-METHYLBENZOYL)-4-((2,6-DICHLOROBENZOYL)AMINO)-,2-(DIETHYLAMINO)ETHYL ESTER \| GTPL11487 \| Valategrast (R411) \| 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Inhibitor of integrin α4β1;Inhibitor of integrin α4β7;Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor)

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Phenylalanine and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Phenylalanine and derivatives
Alternative Parents	Benzanilides Alpha amino acid esters Hippuric acids and derivatives N-acyl-alpha amino acids and derivatives 2-halobenzoic acids and derivatives Amphetamines and derivatives o-Toluamides Benzoyl derivatives Dichlorobenzenes Fatty acid esters Aryl chlorides Vinylogous halides Trialkylamines Carboxylic acid esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylalanine or derivatives - Benzanilide - Aromatic anilide - Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Amphetamine or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - O-toluamide - Toluamide - Benzoic acid or derivatives - Benzamide - 1,3-dichlorobenzene - Benzoyl - Chlorobenzene - Fatty acid ester - Halobenzene - Toluene - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Aryl halide - Aryl chloride - Vinylogous halide - Carboxamide group - Carboxylic acid ester - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ITGA4 Tclin Integrin alpha-4 (0 Activities)

Discover Target: ITGA4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ITGB7 Tclin Integrin beta-7 (0 Activities)

Discover Target: ITGB7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ITGB1 Tclin Integrin beta-1 (0 Activities)

Discover Target: ITGB1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Names and Identifiers

INCHI	InChI=1S/C30H32Cl3N3O4/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)/t25-/m0/s1
InChIKey	VZVNFRFMDNFPOM-VWLOTQADSA-N
Smiles	CCN(CCOC(=O)[C@@H](NC(=O)c1c(C)cccc1Cl)Cc1ccc(cc1)NC(=O)c1c(Cl)cccc1Cl)CC
Isomeric 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
PubChem CID	11563636

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	604.900 g/mol
XLogP3	7.000
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Exact Mass	603.146 Da
Monoisotopic Mass	603.146 Da
Topological Polar Surface Area	87.700 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	812.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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