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Ac-DMQD-AMC

CAT: 0804-HY-P10162Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-P10162Size:1 Each
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Description
Ac-DMQD-AMC is an inhibitor of caspase-3. Ac-DMQD-AMC is an aromatic amine using aminium-based coupling reagent HATU in the presence of 2,4,6-trimethylpyridine (TMP) [1].
CAS Number
355137-38-1
UNSPSC
12352209
Target
Caspase
Type
Peptides
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ac-dmqd-amc.html
Solubility
10 mM in DMSO
Smiles
CC(C1=CC=C(C=C1O2)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(O)=O)=O)CCSC)=O)CCC(N)=O)=O)CC(O)=O)=O)=CC2=O
Molecular Formula
C30H38N6O12S
Molecular Weight
706.72
References & Citations
[1]Przemysław Reszka, et al. Control of aspartate epimerization during the coupling of caspase specific tetrapeptides with aromatic amines by using N-[[ (dimethylamino) -1H-1,2,3-triazolo[4,5-b]-pyridin-1-yl]methylene]-N-methylmethanaminium hexafluorophosphate N-oxide (HATU) as a coupling reagent. Tetrahedron: Asymmetry. 2008, 19, 1.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported
Isoform
Caspase 3

Chemical Information

Ac-Asp-Met-Gln-Asp-AMC
CAS Number355137-38-1
PubChem CID25108632
IUPAC Name(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC30H38N6O12S
Molecular Weight706.7
XLogP-2.3
Topological Polar Surface Area315
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Heavy Atom Count49
Formal Charge0
Complexity1340
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C30H38N6O12S/c1-14-10-26(43)48-22-11-16(4-5-17(14)22)33-29(46)21(13-25(41)42)36-27(44)18(6-7-23(31)38)34-28(45)19(8-9-49-3)35-30(47)20(12-24(39)40)32-15(2)37/h4-5,10-11,18-21H,6-9,12-13H2,1-3H3,(H2,31,38)(H,32,37)(H,33,46)(H,34,45)(H,35,47)(H,36,44)(H,39,40)(H,41,42)/t18-,19-,20-,21-/m0/s1
InChIKey
QJFJTAOSTJMQCI-TUFLPTIASA-N
Chemical Structure
2D Structure
2D structure of Ac-Asp-Met-Gln-Asp-AMC
CAS: 355137-38-1
CID: 25108632
Formula: C30H38N6O12S
MW: 706.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight706.7
XLogP3-2.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Exact Mass706.22684184
Monoisotopic Mass706.22684184
Topological Polar Surface Area315 Ų
Heavy Atom Count49
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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