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ML349

CAT: 0931-T16108-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T16108-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
890819-86-0
Target
Phospholipase
Related Pathways
Metabolism
Purity
0.9988
Bioactivity
ML349 is an inhibitor of LYPLA2 (IC50: 144 nM) . ML349 is an effective and specific acyl protein thioesterase 2 (APT-2) inhibitor (Ki: 120 nM) .
Smiles
COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Molecular Formula
C23H22N2O4S2
Molecular Weight
454.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(5,5-Dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CAS Number890819-86-0
PubChem CID16193817
IUPAC Name(5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
Molecular FormulaC23H22N2O4S2
Molecular Weight454.6
XLogP3.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity754
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(S3)C5=CC=CC=C5S(=O)(=O)C4
InChI
InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
InChIKey
YVIJPELUPZUEJX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (5,5-Dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CAS: 890819-86-0
CID: 16193817
Formula: C23H22N2O4S2
MW: 454.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.6
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass454.10209953
Monoisotopic Mass454.10209953
Topological Polar Surface Area104 Ų
Heavy Atom Count31
Formal Charge0
Complexity754
Isotope Atom Count0
Defined Atom Stereocenter Count0
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
MBS3611710-01ML349
A12301-25ML349 25mg
A12301-10ML349 10mg
A12301-5ML349 5mg
A12301-50ML349 50mg
A12301-1ML349 1mg
HY-100737RML349 (Standard)
A12301-100ML349 100mg
A12301-10mM-DML349 10mM * 1mL in DMSO

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