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ML132

CAT: 0804-HY-12412-01Size: 5 mgDry Ice: YesHazardous: No
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CAT#:0804-HY-12412-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML132 (NCGC-00183434) is a selective caspase 1 inhibitor with an IC50 of 34.9 nM. ML132 shows good stability that can be utilized as molecular probes of caspase 1. ML132 can be used for research in the field of anti-cancer and anti-inflammatory[1].
CAS Number
1230628-71-3
Product Name Alternative
NCGC-00183434
UNSPSC
12352005
Target
Caspase
Type
Reference compound
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ML132.html
Purity
98.75
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
ClC1=CC(C(N[C@@H](C(C)(C)C)C(N2CCC[C@H]2C(N[C@@H](CC(O)=O)C#N)=O)=O)=O)=CC=C1N
Molecular Formula
C22H28ClN5O5
Molecular Weight
477.94
References & Citations
[1]Adriaenssens Y, et al. Carboxylate isosteres for caspase inhibitors: the acylsulfonamide case revisited. Org Biomol Chem. 2017 Sep 13;15 (35) :7456-7473.
Shipping Conditions
Dry Ice
Storage Conditions
-80°C, protect from light, stored under nitrogen
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Caspase 1; Caspase 4; Caspase 5; Caspase 8; Caspase 9

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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Alternative Products

CatalogName
BA3389-5ML132
A21557-50ML132 50mg
A21557-5ML132 5mg
A21557-10ML132 10mg
A21557-100ML132 100mg
A21557-25ML132 25mg

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