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Bardoxolone

CAT: 0926-FLB29884-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FLB29884-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
905298-84-2
MDL Number
MFCD24387531
Smiles
CC1 (CCC2 (CCC3 (C (C2C1) C (=O) C=C4C3 (CCC5C4 (C=C (C (=O) C5 (C) C) C#N) C) C) C) C (=O) O) C
Molecular Formula
C31H41NO4
Molecular Weight
491.7 g/mol
Controlled
No

Chemical Information

LIMK1 inhibitor BMS-4
CAS Number905298-84-2
PubChem CID46192505
IUPAC Name1-ethyl-3-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]urea
Molecular FormulaC23H23N7O2S
Molecular Weight461.5
XLogP2.6
Topological Polar Surface Area143
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity632
SMILES
CCNC(=O)NC1=NC=C(S1)C2=CC(=NC(=N2)C3=NC=CN=C3)C4=C(C=C(C=C4C)OC)C
InChI
InChI=1S/C23H23N7O2S/c1-5-25-22(31)30-23-27-12-19(33-23)16-10-17(20-13(2)8-15(32-4)9-14(20)3)29-21(28-16)18-11-24-6-7-26-18/h6-12H,5H2,1-4H3,(H2,25,27,30,31)
InChIKey
WUCYRTXFXRZKSV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LIMK1 inhibitor BMS-4
CAS: 905298-84-2
CID: 46192505
Formula: C23H23N7O2S
MW: 461.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.5
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass461.16339418
Monoisotopic Mass461.16339418
Topological Polar Surface Area143 Ų
Heavy Atom Count33
Formal Charge0
Complexity632
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

Alternative Products

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