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BMS-3

CAT: 0931-T4600-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T4600-06Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1338247-30-5
Target
LIM Kinase
Related Pathways
Cell Cycle/Checkpoint
Purity
0.9981
Bioactivity
BMS-3 is a potent LIMK inhibitor with IC50 values of 5 nM and 6 nM for LIMK1 and LIMK2, respectively.
Smiles
FC(F)c1cc(-c2cnc(NC(=O)C3CC3)s2)n(n1)-c1c(Cl)cccc1Cl
Molecular Formula
C17H12Cl2F2N4OS
Molecular Weight
429.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bms-3
CAS Number1338247-30-5
PubChem CID73265272
IUPAC NameN-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
Molecular FormulaC17H12Cl2F2N4OS
Molecular Weight429.3
XLogP4.5
Topological Polar Surface Area88.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity549
SMILES
C1CC1C(=O)NC2=NC=C(S2)C3=CC(=NN3C4=C(C=CC=C4Cl)Cl)C(F)F
InChI
InChI=1S/C17H12Cl2F2N4OS/c18-9-2-1-3-10(19)14(9)25-12(6-11(24-25)15(20)21)13-7-22-17(27-13)23-16(26)8-4-5-8/h1-3,6-8,15H,4-5H2,(H,22,23,26)
InChIKey
YBGGBHCJSAEIAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bms-3
CAS: 1338247-30-5
CID: 73265272
Formula: C17H12Cl2F2N4OS
MW: 429.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.3
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass428.0076939
Monoisotopic Mass428.0076939
Topological Polar Surface Area88.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity549
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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