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Valategrast

CAT: 1410-M13520-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M13520-03Size:50 mg
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Description
Valategrast is a potent, α4β1 (VLA-4) and α4β7 dual antagonist.
CAS Number
220847-86-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
604.953
Molecular Formula
C30H32Cl3N3O4
Notes
Research use only, not for human use.
Receptor
Integrin

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
BA4598-10Valategrast
HY-14189Valategrast (hydrochloride)
MBS5778747Valategrast hydrochloride

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