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M4K2281

CAT: 0013-GTR19242219-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242219-02Size:50 mg
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Description
M4K2281 is a potent and selective ALK2 inhibitor with a biochemical IC50 of 2 nM, demonstrating efficacy in cellular assays. Its moderate-to-high brain-to-plasma ratio supports its utility in researching ALK2-related pathologies, including fibrodysplasia ossificans progressiva (FOP), in both in vitro and in vivo experimental models.
CAS Number
3034840-19-9
Smiles
N1=CC (C2=CC (OC) =C (OC) C (OC) =C2) =C3C (=C1) C4=CC=C (C=C4OCC3) N5CCN (C) CC5
Molecular Formula
C27H31N3O4
Molecular Weight
461.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 171364399
CAS Number3034840-19-9
PubChem CID171364399
IUPAC Name9-(4-methylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine
Molecular FormulaC27H31N3O4
Molecular Weight461.6
XLogP4
Topological Polar Surface Area56.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity631
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)C4=CN=CC(=C4CCO3)C5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C27H31N3O4/c1-29-8-10-30(11-9-29)19-5-6-21-23-17-28-16-22(20(23)7-12-34-24(21)15-19)18-13-25(31-2)27(33-4)26(14-18)32-3/h5-6,13-17H,7-12H2,1-4H3
InChIKey
MMQQLUARMBFVKE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 171364399
CAS: 3034840-19-9
CID: 171364399
Formula: C27H31N3O4
MW: 461.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.6
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass461.23145648
Monoisotopic Mass461.23145648
Topological Polar Surface Area56.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity631
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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