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Bacithrocin B

CAT: 0931-TN10738-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10738-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
160433-51-2
Target
Factor Xa, Serine Protease, Thrombin
Related Pathways
Metabolism, Proteases/Proteasome
Bioactivity
Bacithrocin B is a thrombin inhibitor that suppresses the activity of thrombin, Factor Xa, trypsin, and papain, with IC50 values of 84 μM, 17 μM, 1.7 μM, and 0.02 μM, respectively.
Smiles
[C@H](CC1=CC=CC=C1)(C(N[C@@H](CCCNC(=N)N)C=O)=O)NC(C(C)C)=O
Molecular Formula
C19H29N5O3
Molecular Weight
375.465
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

isobutyryl-Phe-Arg-al
CAS Number160433-51-2
PubChem CID162892005
IUPAC NameN-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide
Molecular FormulaC19H29N5O3
Molecular Weight375.5
XLogP0.7
Topological Polar Surface Area140
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count27
Formal Charge0
Complexity511
SMILES
CC(C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C=O
InChI
InChI=1S/C19H29N5O3/c1-13(2)17(26)24-16(11-14-7-4-3-5-8-14)18(27)23-15(12-25)9-6-10-22-19(20)21/h3-5,7-8,12-13,15-16H,6,9-11H2,1-2H3,(H,23,27)(H,24,26)(H4,20,21,22)/t15-,16-/m0/s1
InChIKey
JRHGBVMMQSXTNA-HOTGVXAUSA-N
Chemical Structure
2D Structure
2D structure of isobutyryl-Phe-Arg-al
CAS: 160433-51-2
CID: 162892005
Formula: C19H29N5O3
MW: 375.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.5
XLogP30.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass375.22703980
Monoisotopic Mass375.22703980
Topological Polar Surface Area140 Ų
Heavy Atom Count27
Formal Charge0
Complexity511
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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