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Batimastat sodium salt

CAT: 0013-GTR19206500Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206500Size:25 mg
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Description
Batimastat (BB-94) sodium salt is a potent broad-spectrum inhibitor of matrix metalloproteinases (MMPs), demonstrating low nanomolar IC50 values against key enzymes like MMP-1, -2, -7, -9, and -3. It has been widely used in vitro and in vivo for cancer and angiogenesis research, particularly in studies investigating tumor invasion and metastasis.
CAS Number
130464-84-5
Field of Research
Protein Biochemistry
Smiles
[Na].CNC (=O) [C@H] (Cc1ccccc1) NC (=O) [C@H] (CC (C) C) [C@H] (CSc1cccs1) C (=O) NO
Molecular Formula
C23H31N3NaO4S2
Molecular Weight
500.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Batimastat (sodium salt)
CAS Number130464-84-5
PubChem CID59955182
IUPAC Namesodium (2R,3S)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-N'-oxido-3-(thiophen-2-ylsulfanylmethyl)butanediamide
Molecular FormulaC23H30N3NaO4S2
Molecular Weight499.6
Topological Polar Surface Area164
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count33
Formal Charge0
Complexity621
SMILES
CC(C)C[C@H]([C@H](CSC1=CC=CS1)C(=O)N[O-])C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC.[Na+]
InChI
InChI=1S/C23H30N3O4S2.Na/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16;/h4-11,15,17-19H,12-14H2,1-3H3,(H3-,24,25,26,27,28,29,30);/q-1;+1/t17-,18+,19+;/m1./s1
InChIKey
VWABIWQKZWQAKG-WXLIBGKBSA-N
Chemical Structure
2D Structure
2D structure of Batimastat (sodium salt)
CAS: 130464-84-5
CID: 59955182
Formula: C23H30N3NaO4S2
MW: 499.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass499.15754308
Monoisotopic Mass499.15754308
Topological Polar Surface Area164 Ų
Heavy Atom Count33
Formal Charge0
Complexity621
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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