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ML132

CAT: 0013-GTR19204446-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204446-01Size:5 mg
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Description
ML132 is a potent and selective caspase-1 inhibitor with an IC50 of 0.316 nM. It is a valuable research tool for studying inflammasome biology and has been utilized in both cellular and animal models of inflammatory and autoimmune diseases.
CAS Number
1230628-71-3
Field of Research
Cell Biology, Protein Biochemistry
Smiles
CC (C) (C) [C@H] (NC (=O) c1ccc (N) c (Cl) c1) C (=O) N1CCC[C@H]1C (=O) N[C@@H] (CC (O) =O) C#N
Molecular Formula
C22H28ClN5O5
Molecular Weight
477.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3S)-3-[[[(2S)-1-[(2S)-2-[[(4-amino-3-chlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid

(3S)-3-[[[(2S)-1-[(2S)-2-[[(4-amino-3-chlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid is a peptide.

CAS Number1230628-71-3
PubChem CID44620939
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoic acid
Molecular FormulaC22H28ClN5O5
Molecular Weight477.9
XLogP1.6
Topological Polar Surface Area166
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity820
SMILES
CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C#N)NC(=O)C2=CC(=C(C=C2)N)Cl
InChI
InChI=1S/C22H28ClN5O5/c1-22(2,3)18(27-19(31)12-6-7-15(25)14(23)9-12)21(33)28-8-4-5-16(28)20(32)26-13(11-24)10-17(29)30/h6-7,9,13,16,18H,4-5,8,10,25H2,1-3H3,(H,26,32)(H,27,31)(H,29,30)/t13-,16-,18+/m0/s1
InChIKey
KENKPOUHXLJLEY-QANKJYHBSA-N
Chemical Structure
2D Structure
2D structure of (3S)-3-[[[(2S)-1-[(2S)-2-[[(4-amino-3-chlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid
CAS: 1230628-71-3
CID: 44620939
Formula: C22H28ClN5O5
MW: 477.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.9
XLogP31.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass477.1778967
Monoisotopic Mass477.1778967
Topological Polar Surface Area166 Ų
Heavy Atom Count33
Formal Charge0
Complexity820
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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