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LIMKi 3

CAT: 0607-B7707-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B7707-10Size:10 mg
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Description
LIMK1 and LIMK2 inhibitor
CAS Number
1338247-35-0
Product Name Alternative
N-(5-(1-(2,6-dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-yl)isobutyramide
Field of Research
Others
Purity
0.9853
Form
A crystalline solid
Solubility
≥44.6 mg/mL in DMSO; ≥6.26 mg/mL in EtOH with ultrasonic; insoluble in H2O
Smiles
ClC1=[C@@](C(Cl)=CC=C1)[N@@]2N=C(C(F)F)C=C2C3=CN=C(NC(C(C)C)=O)S3
Molecular Formula
C17H14Cl2F2N4OS
Molecular Weight
431.29
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

LIMKi3

LimKi 3 is a member of the class of pyrazoles that is 1-(2,6-dichlorophenyl)-1H-pyrazole which is substituted by a difluoromethyl group at position 3 and by a 2-(isobutyrylamino)-1,3-thiazol-5-yl group at position 5. It is a a potent cell-permeable inhibitor of LIM kinase 1 and 2. It has a role as a LIM kinase inhibitor. It is a secondary carboxamide, a dichlorobenzene, a member of pyrazoles, an organofluorine compound and a member of 1,3-thiazoles.

CAS Number1338247-35-0
PubChem CID56965901
IUPAC NameN-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-methylpropanamide
Molecular FormulaC17H14Cl2F2N4OS
Molecular Weight431.3
XLogP5.1
Topological Polar Surface Area88.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity523
SMILES
CC(C)C(=O)NC1=NC=C(S1)C2=CC(=NN2C3=C(C=CC=C3Cl)Cl)C(F)F
InChI
InChI=1S/C17H14Cl2F2N4OS/c1-8(2)16(26)23-17-22-7-13(27-17)12-6-11(15(20)21)24-25(12)14-9(18)4-3-5-10(14)19/h3-8,15H,1-2H3,(H,22,23,26)
InChIKey
IVUGBSGLHRJSSP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LIMKi3
CAS: 1338247-35-0
CID: 56965901
Formula: C17H14Cl2F2N4OS
MW: 431.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.3
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass430.0233440
Monoisotopic Mass430.0233440
Topological Polar Surface Area88.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity523
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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