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Chemical structure of c(phg-isoDGR-(NMe)k)

GC65455

c(phg-isoDGR-(NMe)k)

Also known as (5S,8R,11R,14S)-8-(4-aminobutyl)-5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,16-pentaoxo-11-phenyl-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid

c(phg-isoDGR-(NMe)k) is a selective and potent α5β1-integrin ligand with an IC50 of 2·9 nM

ChemicalCAS1844830-65-4MW603.67FormulaC27H41N9O7
CAS number
1844830-65-4
Molecular weight
603.67
Formula
C27H41N9O7
InChIKey
PMBSPGRUJJJNPQ-PSHVLCQKSA-N
Catalogue number
GC65455
Brand
GLPBIO
Computed properties PubChem CID 137628646 · XLogP -4.8 · TPSA 264 Ų · H-bond donors 8
XLogP
-4.8
TPSA
264 Ų
H-bond donors
8
H-bond acceptors
9
Rotatable bonds
10
Heavy atoms
43

SMILES CN1[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)NCC(=O)N[C@H](C1=O)CCCN=C(N)N)C(=O)O)C2=CC=CC=C2)CCCCN

Computed descriptors from PubChem (CID 137628646), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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