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Batimastat (sodium salt)

CAT: 0804-HY-13564A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-13564A-01Size:5 mg
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Description
Batimastat sodium salt is a potent broad spectrum MMP inhibitor with IC50 of 3, 4, 4, 6, and 20 nM for MMP-1, MMP-2, MMP-9, MMP-7 and MMP-3, respectively.
CAS Number
130464-84-5
Product Name Alternative
BB-94 (sodium salt)
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
MMP
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/Batimastat-sodium-salt.html
Purity
99.04
Solubility
DMSO : 3.57 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C([C@@H]([C@@H](C(NO[Na])=O)CSC1=CC=CS1)CC(C)C)N[C@H](C(NC)=O)CC2=CC=CC=C2
Molecular Formula
C23H30N3NaO4S2
Molecular Weight
499.62
Precautions
H302, H315, H319, H335
References & Citations
[1]Yin Z, et al. Increased MMPs expression and decreased contraction in the rat myometrium during pregnancy and in response to prolonged stretch and sex hormones. Am J Physiol Endocrinol Metab. 2012 Jul 1;303 (1) :E55-70.|[2]Botos I, et al. Batimastat, a potent matrix mealloproteinase inhibitor, exhibits an unexpected mode of binding. Proc Natl Acad Sci U S A. 1996 Apr 2;93 (7) :2749-54.|[3]Hansen HP, et al. Inhibition of metalloproteinases enhances the internalization of anti-CD30 antibody Ki-3 and the cytotoxic activity of Ki-3 immunotoxin. Int J Cancer. 2002 Mar 10;98 (2) :210-5.|[4]Giavazzi R, et al. Batimastat, a synthetic inhibitor of matrix metalloproteinases, potentiates the antitumor activity of cisplatin in ovarian carcinoma xenografts. Clin Cancer Res. 1998 Apr;4 (4) :985-92.|[5]Ricci S, et al. Inhibition of matrix metalloproteinases attenuates brain damage in experimental meningococcal meningitis. BMC Infect Dis. 2014 Dec 31;14:726.|[6]Russo LA, et al. Regulated expression of matrix metalloproteinases, inflammatory mediators, and endometrial matrix remodeling by 17beta-estradiol in the immature rat uterus. Reprod Biol Endocrinol. 2009 Nov 4;7:124.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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