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ML299

CAT: 0804-HY-116273-05Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-116273-05Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML299 is a selective allosteric modulator and a dual inhibitor of phospholipases D1 and D2 (IC50 values are 6 and 12 nM, respectively) . ML299 decreases invasive migration in U87-MG glioblastoma cells[1].
CAS Number
1426916-00-8
UNSPSC
12352005
Target
Phospholipase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ml299.html
Purity
99.46
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=CC=C(C=C1)Br)N[C@H](CN2CCC3(N(CNC3=O)C4=CC=CC(F)=C4)CC2)C
Molecular Formula
C23H26BrFN4O2
Molecular Weight
489.38
References & Citations
[1]O'Reilly MC, et al. Development of dual PLD1/2 and PLD2 selective inhibitors from a common 1,3,8-Triazaspiro[4.5]decane Core: discovery of Ml298 and Ml299 that decrease invasive migration in U87-MG glioblastoma cells. J Med Chem. 2013 Mar 28;56 (6) :2695-9.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(S)-4-bromo-N-(1-(1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CAS Number1426916-00-8
PubChem CID56593054
IUPAC Name4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
Molecular FormulaC23H26BrFN4O2
Molecular Weight489.4
XLogP3.5
Topological Polar Surface Area64.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity649
SMILES
C[C@@H](CN1CCC2(CC1)C(=O)NCN2C3=CC(=CC=C3)F)NC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
InChIKey
RFKXAYJUFUZBMA-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of (S)-4-bromo-N-(1-(1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CAS: 1426916-00-8
CID: 56593054
Formula: C23H26BrFN4O2
MW: 489.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.4
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass488.12232
Monoisotopic Mass488.12232
Topological Polar Surface Area64.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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