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130370-60-4

130370-60-4 structural image
Product Name: Batimastat
Formula: C23H31N3O4S2
Synonyms: (4-N-Hydroxyamino)-2 R-isobutyl-3 S-(thienylthiomethyl)succinyl)-L-phenylalanine-N-methylamide;(4-N-Hydroxyamino)-2 R-isobutyl-3 S-(thienylthiomethyl)succinyl)-L-phenylalanine-N-methylamide, BB-94;(4-N-Hydroxyamino)-2R-isobutyl-3S-(thienylthiomethyl)succinyl)-L-phenylalanine-N-methylamide, BB-94;BB-94; (2R,3S)-N4-Hydroxy-N1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]butanediamide;InSolution
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SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 477.6 g/mol
XLogP3 3.5
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 12
Exact Mass 477.17559883 g/mol
Monoisotopic Mass 477.17559883 g/mol
Topological Polar Surface Area 161 Ų
Heavy Atom Count 32
Formal Charge 0
Complexity 614
Isotope Atom Count 0
Defined Atom Stereocenter Count 3
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Batimastat is a secondary carboxamide resulting from the formal condensation of the carboxy group of (2S,3R)-5-methyl-3-{[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-[(thiophen-2-ylsulfanyl)methyl]hexanoic acid with the amino group of hydroxylamine. It a broad-spectrum matrix metalloprotease inhibitor. It has a role as a matrix metalloproteinase inhibitor, an antineoplastic agent and an angiogenesis inhibitor. It is a L-phenylalanine derivative, a member of thiophenes, an organic sulfide, a triamide, a hydroxamic acid and a secondary carboxamide.