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Chemical structure of Valategrast hydrochloride

GC64212

Valategrast hydrochloride

Also known as 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride

Valategrast hydrochloride (R-411) is a potent integrin α4β1 (VLA-4) and α4β7 dual antagonist

ChemicalCAS828271-96-1MW641.41FormulaC30H33Cl4N3O4
CAS number
828271-96-1
Molecular weight
641.41
Formula
C30H33Cl4N3O4
InChIKey
CNNHYZRRGXZIIA-UQIIZPHYSA-N
Catalogue number
GC64212
Brand
GLPBIO
Computed properties PubChem CID 11563635 · TPSA 87.7 Ų · H-bond donors 3 · H-bond acceptors 5
TPSA
87.7 Ų
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
13
Heavy atoms
41

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

Computed descriptors from PubChem (CID 11563635), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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