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ML372

CAT: 0013-GTR19197040-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197040-01Size:25 mg
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Description
ML372 is a potent and selective small molecule SMN2 splicing modulator, exhibiting an EC50 of 12 nM and increasing SMN protein levels by 325%. It demonstrates favorable pharmacokinetics, blood-brain barrier penetration, and tolerability, supporting its use in preclinical research for spinal muscular atrophy (SMA) in both cellular and animal models.
CAS Number
1331745-61-9
Field of Research
Cell Biology, Molecular Biology
Smiles
OC (=O) C1CCN (CC1) c1ncc (s1) -c1ccc2OCCCOc2c1
Molecular Formula
C18H20N2O4S
Molecular Weight
360.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-(5-(3,4-Dihydro-2H-Benzo[B][1,4]Dioxepin-7-yl)Thiazol-2-yl)Piperidine-4-Carboxylic Acid
CAS Number1331745-61-9
PubChem CID46907666
IUPAC Name1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
Molecular FormulaC18H20N2O4S
Molecular Weight360.4
XLogP3.2
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity472
SMILES
C1COC2=C(C=C(C=C2)C3=CN=C(S3)N4CCC(CC4)C(=O)O)OC1
InChI
InChI=1S/C18H20N2O4S/c21-17(22)12-4-6-20(7-5-12)18-19-11-16(25-18)13-2-3-14-15(10-13)24-9-1-8-23-14/h2-3,10-12H,1,4-9H2,(H,21,22)
InChIKey
HAVNRFQWAXTDTI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(5-(3,4-Dihydro-2H-Benzo[B][1,4]Dioxepin-7-yl)Thiazol-2-yl)Piperidine-4-Carboxylic Acid
CAS: 1331745-61-9
CID: 46907666
Formula: C18H20N2O4S
MW: 360.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.4
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass360.11437830
Monoisotopic Mass360.11437830
Topological Polar Surface Area100 Ų
Heavy Atom Count25
Formal Charge0
Complexity472
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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