ML289

CAT: 0013-GTR19201127-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19201127-01Size:5 mg

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Description

ML289 (VU0463597) is a brain-penetrant, selective negative allosteric modulator of the mGlu3 receptor with an IC50 of 0.66 μM. It exhibits >15-fold selectivity over mGlu2 and is inactive at mGlu5. This tool compound is useful for investigating mGlu3's role in CNS disorders in both cellular and animal models.

CAS Number

1382481-79-9

Product Name Alternative

VU 0463597, VU0463597, VU-0463597, ML289, ML-289, ML 289, mGluR3

Field of Research

Neuroscience

Purity

99.09% (May vary between batches)

Solubility

DMSO:225 mg/mL (643.92 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:5 mg/mL (14.31 mM)

Smiles

COc1ccc (cc1) C#Cc1ccc (cc1) C (=O) N1CCC[C@@H] (CO) C1

Molecular Formula

C22H23NO3

Molecular Weight

349.42

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

[(3R)-1-({4-[2-(4-methoxyphenyl)ethynyl]phenyl}carbonyl)piperidin-3-yl]methanol

CAS Number	1382481-79-9
PubChem CID	56587994
IUPAC Name	[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone
Molecular Formula	C22H23NO3
Molecular Weight	349.4
XLogP	3.4
Topological Polar Surface Area	49.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	26
Formal Charge	0
Complexity	518

SMILES

COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCC[C@H](C3)CO

InChI

InChI=1S/C22H23NO3/c1-26-21-12-8-18(9-13-21)5-4-17-6-10-20(11-7-17)22(25)23-14-2-3-19(15-23)16-24/h6-13,19,24H,2-3,14-16H2,1H3/t19-/m1/s1

InChIKey

VSLWUPHHCFQTDB-LJQANCHMSA-N

Chemical Structure

2D Structure

CAS: 1382481-79-9

CID: 56587994

Formula: C22H23NO3

MW: 349.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	349.4
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	349.16779360
Monoisotopic Mass	349.16779360
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	518
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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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