ML132

CAT: 0931-T16105-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T16105-03Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1230628-71-3

Target

Caspase, Others

Related Pathways

Apoptosis, Others, Proteases/Proteasome

Bioactivity

ML132 is an effective and selective inhibitor of caspase 1 (IC50: 0.316 nM) .

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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 Number	1230628-71-3
PubChem CID	44620939
IUPAC Name	(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoic acid
Molecular Formula	C22H28ClN5O5
Molecular Weight	477.9
XLogP	1.6
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	33
Formal Charge	0
Complexity	820

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

CAS: 1230628-71-3

CID: 44620939

Formula: C22H28ClN5O5

MW: 477.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	477.9
XLogP3	1.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	477.1778967
Monoisotopic Mass	477.1778967
Topological Polar Surface Area	166 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	820
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

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Catalog	Name
BA3389-5	ML132
A21557-50	ML132 50mg
A21557-5	ML132 5mg
A21557-10	ML132 10mg
A21557-100	ML132 100mg
A21557-25	ML132 25mg

ML132

Chemical Information

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