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ML378

CAT: 0804-HY-120126Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-120126Size:1 Each
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Description
ML378 (CID71710938) is a dual LYPLA1 and LYPLA2 inhibitor, with IC50s of 122 nM and 245 nM respectively. ML378 also shows potent inhibition of ABHD6 (IC50 = 3.15 nM) . ML378 can be used for elucidating the patho/physiological roles of the LYPLA1 and LYPLA2[1].
CAS Number
1831135-21-7
Product Name Alternative
CID71710938; JJH-254
UNSPSC
12352005
Target
Phospholipase
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Smiles
O=C(N1CCC(CCC2=CC=C(Cl)C=C2)CC1)ON(C3=O)C(N4C3CN(C(N5CCOCC5)=O)CC4)=O
Molecular Formula
C25H32ClN5O6
Molecular Weight
534.00
References & Citations
[1]Hulce JJ, et al. An in Vivo Active Carbamate-based Dual Inhibitor of Lysophospholipase 1 (LYPLA1) and Lysophospholipase 2 (LYPLA2) 2013 Dec 9 [Updated 2014 Sep 18]. In: Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD) : National Center for Biotechnology Information (US) ; 2010-.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

7-(Morpholine-4-carbonyl)-1,3-dioxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl 4-(4-chlorophenethyl)piperidine-1-carboxylate
CAS Number1831135-21-7
PubChem CID71710938
IUPAC Name[7-(morpholine-4-carbonyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate
Molecular FormulaC25H32ClN5O6
Molecular Weight534.0
XLogP2.2
Topological Polar Surface Area103
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity870
SMILES
C1CN(CCC1CCC2=CC=C(C=C2)Cl)C(=O)ON3C(=O)C4CN(CCN4C3=O)C(=O)N5CCOCC5
InChI
InChI=1S/C25H32ClN5O6/c26-20-5-3-18(4-6-20)1-2-19-7-9-28(10-8-19)25(35)37-31-22(32)21-17-29(11-12-30(21)24(31)34)23(33)27-13-15-36-16-14-27/h3-6,19,21H,1-2,7-17H2
InChIKey
KQQSWNNGVFWIEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-(Morpholine-4-carbonyl)-1,3-dioxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl 4-(4-chlorophenethyl)piperidine-1-carboxylate
CAS: 1831135-21-7
CID: 71710938
Formula: C25H32ClN5O6
MW: 534.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.0
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass533.2041115
Monoisotopic Mass533.2041115
Topological Polar Surface Area103 Ų
Heavy Atom Count37
Formal Charge0
Complexity870
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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