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Cl-amidine

CAT: 0013-GTR19206205-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206205-03Size:100 mg
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Description
Cl-amidine is a cell-permeable, orally bioavailable pan-PAD inhibitor with IC50 values of 0.8 μM (PAD1), 6.2 μM (PAD3), and 5.9 μM (PAD4) . It induces apoptosis in cancer cells and is widely used in vitro and in vivo to study PAD function in cancer, autoimmune disorders, and neurodegeneration.
CAS Number
913723-61-2
Field of Research
Cell Biology, Epigenetics & Chromatin
Smiles
C (N[C@@H] (CCCNC (CCl) =N) C (N) =O) (=O) C1=CC=CC=C1
Molecular Formula
C14H19ClN4O2
Molecular Weight
310.78
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cl-amidine

Cl-Amidine is a member of benzenes.

CAS Number913723-61-2
PubChem CID24970878
IUPAC NameN-[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]benzamide
Molecular FormulaC14H19ClN4O2
Molecular Weight310.78
XLogP0.5
Topological Polar Surface Area111
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count21
Formal Charge0
Complexity381
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(CCl)N)C(=O)N
InChI
InChI=1S/C14H19ClN4O2/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)/t11-/m0/s1
InChIKey
BPWATVWOHQZVRP-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of Cl-amidine
CAS: 913723-61-2
CID: 24970878
Formula: C14H19ClN4O2
MW: 310.78
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.78
XLogP30.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass310.1196536
Monoisotopic Mass310.1196536
Topological Polar Surface Area111 Ų
Heavy Atom Count21
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 Count1
Compound Is CanonicalizedYes

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