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Cl-amidine hydrochloride

CAT: 1568-C03512-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1568-C03512-01Size:1 mg
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CAS Number
1373232-26-8
SKU
C03512-1mg
Target
PAD
Applications
Metabolism
Additionnal Information
Cl-amidine hydrochloride is an orally active peptidylarginine deminase (PAD) inhibitor, with IC50 values of 0.8 μM, 6.2 μM and 5.9 μM for PAD1, PAD3, and PAD4, respectively. Cl-amidine hydrochloride induces apoptosis in cancer cells. Cl-amidine hydrochloride induces microRNA (miR) -16 (miRNA-16, microRNA-16) expression and causes cell cycle arrest. Cl-Amidine hydrochloride prevents histone 3 citrullination and neutrophil extracellular trap formation, and improves survival in a murine sepsis model[1][2][3][4][5].

Chemical Information

(2S)-5-(2-chloroethanimidamido)-2-(phenylformamido)pentanamide hydrochloride
CAS Number1373232-26-8
PubChem CID74889978
IUPAC NameN-[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]benzamide;hydrochloride
Molecular FormulaC14H20Cl2N4O2
Molecular Weight347.2
Topological Polar Surface Area111
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count22
Formal Charge0
Complexity381
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(CCl)N)C(=O)N.Cl
InChI
InChI=1S/C14H19ClN4O2.ClH/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21);1H/t11-;/m0./s1
InChIKey
OPFMEGSAOZAJIV-MERQFXBCSA-N
Chemical Structure
2D Structure
2D structure of (2S)-5-(2-chloroethanimidamido)-2-(phenylformamido)pentanamide hydrochloride
CAS: 1373232-26-8
CID: 74889978
Formula: C14H20Cl2N4O2
MW: 347.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight347.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass346.0963313
Monoisotopic Mass346.0963313
Topological Polar Surface Area111 Ų
Heavy Atom Count22
Formal Charge0
Complexity381
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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