RO0505376

CAT: 0013-GTR19242162-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19242162-03Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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Description

RO0505376 is a selective small molecule antagonist of the α4β1 integrin (VLA-4) . It is a valuable research tool for studying cell adhesion and migration processes in inflammatory and autoimmune diseases, applicable in both in vitro and in vivo experimental models.

CAS Number

343981-29-3

Smiles

C (F) (F) (F) C1=C (C (=O) N (C) C (C) =C1) C2=CC=C (C[C@H] (NC (=O) C3=C (Cl) C=CC=C3Cl) C (O) =O) C=C2

Molecular Formula

C24H19Cl2F3N2O4

Molecular Weight

527.32

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

RO-0505376

N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine is an L-phenylalanine derivative that is N-(2,6-dichlorobenzoyl)-L-phenylalanine carrying an additional 1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl substituent at position 4 on the phenyl ring. It is a N-acyl-L-amino acid, an organofluorine compound, a pyridone and a L-phenylalanine derivative.

CAS Number	343981-29-3
PubChem CID	9806910
IUPAC Name	(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
Molecular Formula	C24H19Cl2F3N2O4
Molecular Weight	527.3
XLogP	5
Topological Polar Surface Area	86.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	35
Formal Charge	0
Complexity	903

SMILES

CC1=CC(=C(C(=O)N1C)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl)C(F)(F)F

InChI

InChI=1S/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/m0/s1

InChIKey

IBAZQIKVHCLTHH-SFHVURJKSA-N

Chemical Structure

2D Structure

CAS: 343981-29-3

CID: 9806910

Formula: C24H19Cl2F3N2O4

MW: 527.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	527.3
XLogP3	5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	526.0673970
Monoisotopic Mass	526.0673970
Topological Polar Surface Area	86.7 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	903
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T202390-01	RO0505376

RO0505376

Chemical Information

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