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Ms48107

CAT: 0931-T9146-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T9146-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2375070-79-2
Target
Others, GPCR
Related Pathways
Endocrinology/Hormones, GPCR/G Protein, Others
Purity
0.9978
Bioactivity
MS48107 is a potent, selective positive allosteric modulator of G protein-coupled receptor 68 (GPR68), demonstrating specificity for GPR68 over closely related proton GPCRs, neurotransmitter transporters, and hERG ion channels. It effectively crosses the blood-brain barrier (BBB) in mice.
Smiles
Nc1nc(NCc2ccc(Oc3ccccc3)cc2)nc(n1)-c1c(F)cccc1CO
Molecular Formula
C23H20FN5O2
Molecular Weight
417.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2-(4-Amino-6-((4-phenoxybenzyl)amino)-1,3,5-triazin-2-yl)-3-fluorophenyl)methanol
CAS Number2375070-79-2
PubChem CID139030523
IUPAC Name[2-[4-amino-6-[(4-phenoxyphenyl)methylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol
Molecular FormulaC23H20FN5O2
Molecular Weight417.4
XLogP3.8
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity530
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC3=NC(=NC(=N3)N)C4=C(C=CC=C4F)CO
InChI
InChI=1S/C23H20FN5O2/c24-19-8-4-5-16(14-30)20(19)21-27-22(25)29-23(28-21)26-13-15-9-11-18(12-10-15)31-17-6-2-1-3-7-17/h1-12,30H,13-14H2,(H3,25,26,27,28,29)
InChIKey
KKHDNAZPEMYUNO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (2-(4-Amino-6-((4-phenoxybenzyl)amino)-1,3,5-triazin-2-yl)-3-fluorophenyl)methanol
CAS: 2375070-79-2
CID: 139030523
Formula: C23H20FN5O2
MW: 417.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.4
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass417.16010306
Monoisotopic Mass417.16010306
Topological Polar Surface Area106 Ų
Heavy Atom Count31
Formal Charge0
Complexity530
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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CatalogName
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CatalogName
BA5381-10MS48107

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