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Chemical structure of Cl-Amidine (trifluoroacetate salt)

GC11032

Cl-Amidine (trifluoroacetate salt)

Also known as N-[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid

Cl-Amidine (trifluoroacetate salt) is a multi-targeting peptidylarginine deminase (PAD) inhibitor with the functional group RC(NR)NR2 that inhibits PAD1 (IC50=0·8μM), PAD3 (IC50=6·2μM), and PAD4 (IC50=5·9μM) with 15min half-time

ChemicalCAS1043444-18-3MW424.8FormulaC14H19ClN4O2 • CF3CO2H
CAS number
1043444-18-3
Molecular weight
424.8
Formula
C14H19ClN4O2 • CF3CO2H
Solubility
DMF： 14 mg/ml, DMSO： 100 mg/ml, water： 3 mg/ml
InChIKey
WUSNMVYWOLUWDD-MERQFXBCSA-N
Catalogue number
GC11032
Brand
GLPBIO
Computed properties PubChem CID 57402549 · TPSA 148 Ų · H-bond donors 4 · H-bond acceptors 8
TPSA
148 Ų
H-bond donors
4
H-bond acceptors
8
Rotatable bonds
8
Heavy atoms
28

SMILES C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(CCl)N)C(=O)N.C(=O)(C(F)(F)F)O

Computed descriptors from PubChem (CID 57402549), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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