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Chemical structure of αvβ5 integrin-IN-1

GC64932

αvβ5 integrin-IN-1

Also known as (3S)-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butanoic acid

αvβ5 integrin-IN-1 is a first potent and selective αvβ5 integrin inhibitor (pIC50 = 8·2)

ChemicalCAS2615912-33-7MW475.5FormulaC25H28F3N3O3
CAS number
2615912-33-7
Molecular weight
475.5
Formula
C25H28F3N3O3
InChIKey
NUPIGKKRXBENIY-IERDGZPVSA-N
Catalogue number
GC64932
Brand
GLPBIO
Computed properties PubChem CID 162641728 · XLogP 4.1 · TPSA 82.5 Ų · H-bond donors 2
XLogP
4.1
TPSA
82.5 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
7
Heavy atoms
34

SMILES C1CC2=C(NC1)N=C(C=C2)CC[C@@H]3CCN(C3)C(=O)[C@@H](CC(=O)O)C4=CC(=CC=C4)C(F)(F)F

Computed descriptors from PubChem (CID 162641728), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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