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Chemical structure of THI0019

GC61332

THI0019

Also known as methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate

THI0019 is a potent integrin α4β1 (VLA-4) agonist with an EC50 range of 1-2 μM

ChemicalCAS1378532-99-0MW601.73FormulaC29H35N3O7S2
CAS number
1378532-99-0
Molecular weight
601.73
Formula
C29H35N3O7S2
InChIKey
QWDGYRDMZTZEHQ-URXFXBBRSA-N
Catalogue number
GC61332
Brand
GLPBIO
Computed properties PubChem CID 67704761 · XLogP 4.7 · TPSA 172 Ų · H-bond donors 2
XLogP
4.7
TPSA
172 Ų
H-bond donors
2
H-bond acceptors
9
Rotatable bonds
16
Heavy atoms
41

SMILES CCCC[C@@H](COC(=O)N(CC1=CC=CS1)CC2=CC=CS2)NC(=O)N[C@@H](CC(=O)OC)C3=CC4=C(C=C3)OCO4

Computed descriptors from PubChem (CID 67704761), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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