Basic Description

Specifications & Purity	≥97%
Biochemical and Physiological Mechanisms	Cl-amidine is an irreversible pan-peptidylarginine deiminase (PAD) inhibitor with IC50 values of 5.9 ± 0.3 μM, 0.8 ± 0.3 μM, 6.2 ± 1.0 μM for PAD4, PAD1 and PAD3, respectively. Cl-amidine induces apoptosis.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Information Cl-amidine Cl-amidine is an irreversible pan- peptidylarginine deiminase (PAD) inhibitor with IC50 values of 5.9 ± 0.3 μM, 0.8 ± 0.3 μM, 6.2 ± 1.0 μM for PAD4, PAD1 and PAD3, respectively. Cl-amidine induces apoptosis . Targets PAD1 (Cell-free assay); PAD4 (Cell-free assay); PAD3 (Cell-free assay) 0.8 μM; 5.9 μM; 6.2 μM In vitro Cl-amidine antagonizes the PAD4-mediated enhancement of the the p300GBD-GRIP1 interaction in a dose-dependent manner. The inhibitory effect of this compound is not a nonspecific one but is targeted at the active PAD4 enzyme. Cl-amidine increases p53 expression in CD45 positive immune cells. It triggers the differentiation and apoptosis of multiple cancer cell lines that are p53+/+ and p53−/− (e.g., HL60, HT29, TK6, and U2-OS cells). Cl-amidine induces the expression of p53 and several downstream target genes including the cyclin dependent kinase inhibitor p21, GADD45, and the proapoptotic protein PUMA in U2-OS osteosarcoma cells. In vivo Cl-amidine treatment inhibits NZM(New Zealand mixed 2328) NET(neutrophil extracellular trap) formation in vivo and significantly alters circulating autoantibody profiles and complement levels while reducing glomerular IgG deposition. Further, Cl-amidine increases the differentiation capacity of bone marrow endothelial progenitor cells, improves endothelium-dependent vasorelaxation, and markedly delays time to arterial thrombosis induced by photochemical injury. Cl-amidine delays thrombosis development in NZM mice. It inhibits PADs in mice without significant toxicity and improves disease phenotypes in animal models of inflammatory arthritis and inflammatory bowel disease. And It is shown to reduce disease severity in mouse models of ulcerative colitis and RA. Cell Research(from reference) Cell lines：CV-1 cells Concentrations：0-200 μM Incubation Time：40 h

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Benzamides
        Level6 Hippuric acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Benzamides
Direct Parent	Hippuric acids and derivatives
Alternative Parents	N-acyl-alpha amino acids and derivatives Benzoyl derivatives Fatty amides Alpha-halocarboxylic acids Secondary carboxylic acid amides Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboxamidines Monocarboxylic acids and derivatives Carboximidamides Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organofluorides Alkyl fluorides Alkyl chlorides
Molecular Framework	Not available
Substituents	Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzoyl - Fatty acyl - Fatty amide - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Amidine - Organic 1,3-dipolar compound - Carboxylic acid amidine - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Carboximidamide - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Carbonyl group - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alkyl chloride - Organonitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Product Properties

ALogP	1.333
hba_count	3
HBD Count	3
Rotatable Bond	10

Associated Targets(Human)

PADI1 Tchem Protein-arginine deiminase type-1 (1 Activities)

Discover Target: PADI1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HL-60 (67320 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PADI4 Tchem Protein-arginine deiminase type-4 (309 Activities)

Discover Target: PADI4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PADI1 Tchem Protein-arginine deiminase type-1 (130 Activities)

Discover Target: PADI1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PADI2 Tchem Protein-arginine deiminase type-2 (138 Activities)

Discover Target: PADI2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PADI3 Tchem Protein-arginine deiminase type-3 (118 Activities)

Discover Target: PADI3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	N-[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid
INCHI	InChI=1S/C14H19ClN4O2.C2HF3O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10;3-2(4,5)1(6)7/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21);(H,6,7)/t11-;/m0./s1
InChIKey	WUSNMVYWOLUWDD-MERQFXBCSA-N
Smiles	C1=CC=C(C=C1)C(=O)NC(CCCN=C(CCl)N)C(=O)N.C(=O)(C(F)(F)F)O
Isomeric 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
Alternate CAS	1373232-26-8；913723-61-2
Molecular Weight	424.8

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

12 results found

Lot Number	Certificate Type	Date	Item
I2404295	Certificate of Analysis	Aug 26, 2024	C413918
I2404296	Certificate of Analysis	Aug 26, 2024	C413918
D2312946	Certificate of Analysis	Feb 28, 2023	C413918
D2312958	Certificate of Analysis	Feb 28, 2023	C413918
D23121012	Certificate of Analysis	Feb 28, 2023	C413918
D2312945	Certificate of Analysis	Feb 28, 2023	C413918
D2312961	Certificate of Analysis	Feb 28, 2023	C413918
D2312959	Certificate of Analysis	Feb 28, 2023	C413918
D2312924	Certificate of Analysis	Feb 28, 2023	C413918
D2312942	Certificate of Analysis	Feb 28, 2023	C413918
D2312977	Certificate of Analysis	Feb 28, 2023	C413918
D2312986	Certificate of Analysis	Feb 28, 2023	C413918

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Chemical and Physical Properties

Solubility	Solubility (25°C) In vitro DMSO: 84 mg/mL warmed with 50ºC Water: bath (197.74 mM); Ethanol: 84 mg/mL warmed with 50ºC Water: bath (197.74 mM); Water: 70 mg/mL warmed with 50ºC Water: bath (164.78 mM);
DMSO(mg / mL) Max Solubility	84
DMSO(mM) Max Solubility	197.740113
Water(mg / mL) Max Solubility	70
Water(mM) Max Solubility	164.7834275
Molecular Weight	424.800 g/mol
XLogP3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	424.113 Da
Monoisotopic Mass	424.113 Da
Topological Polar Surface Area	148.000 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	465.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	2

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SKU	Size	Availability	Price
C413918-5mg	5mg	3	$49.90
C413918-10mg	10mg	3	$79.90
C413918-25mg	25mg	2	$159.90
C413918-50mg	50mg	2	$249.90
C413918-100mg	100mg	2	$399.90

Cl-amidine TFA - 97%, high purity , CAS No.1043444-18-3