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Valategrast

CAT: 0013-GTR19205435-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205435-03Size:100 mg
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Description
Valategrast is an orally bioavailable, dual antagonist of the α4β1 (VLA-4) and α4β7 integrins. This small molecule inhibitor is a research tool for investigating leukocyte adhesion and migration in inflammatory diseases, with studies exploring its potential in models of COPD and asthma.
CAS Number
220847-86-9
Field of Research
Signal Transduction
Smiles
CCN (CC) CCOC (=O) [C@H] (Cc1ccc (NC (=O) c2c (Cl) cccc2Cl) cc1) NC (=O) c1c (C) cccc1Cl
Molecular Formula
C30H32Cl3N3O4
Molecular Weight
604.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Valategrast

Valategrast is a small molecule drug. Valategrast has a monoisotopic molecular weight of 603.15 Da.

CAS Number220847-86-9
PubChem CID11563636
IUPAC Name2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
Molecular FormulaC30H32Cl3N3O4
Molecular Weight604.9
XLogP7
Topological Polar Surface Area87.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Heavy Atom Count40
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
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
Chemical Structure
2D Structure
2D structure of Valategrast
CAS: 220847-86-9
CID: 11563636
Formula: C30H32Cl3N3O4
MW: 604.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.9
XLogP37
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Exact Mass603.145840
Monoisotopic Mass603.145840
Topological Polar Surface Area87.7 Ų
Heavy Atom Count40
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 Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M13520-01Valategrast
HY-14189Valategrast (hydrochloride)
MBS5778747Valategrast hydrochloride

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