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FTX-6058 hydrochloride

CAT: 0931-T40155-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T40155-01Size:10 mg
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CAS Number
2490676-19-0
Target
Histone Methyltransferase, Others
Related Pathways
Others, Chromatin/Epigenetic
Bioactivity
FTX-6058 hydrochloride is a potent and orally active inhibitor of Embryonic Ectoderm Development (EED), with the ability to induce HbF protein expression in both cell and murine models. This compound is particularly valuable in the research of select hemoglobinopathies, such as sickle cell disease and β-thalassemia.
Smiles
Cl.Cc1ncccc1-c1cc2OC[C@H]3COc4ccc(F)c(CNc2n2cnnc12)c34
Molecular Formula
C22H19ClFN5O2
Molecular Weight
439.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

FTX-6058 (hydrochloride)
CAS Number2490676-19-0
PubChem CID162642765
IUPAC Name(15R)-21-fluoro-10-(2-methyl-3-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene;hydrochloride
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.9
Topological Polar Surface Area73.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count31
Formal Charge0
Complexity628
SMILES
CC1=C(C=CC=N1)C2=CC3=C(NCC4=C(C=CC5=C4[C@H](CO5)CO3)F)N6C2=NN=C6.Cl
InChI
InChI=1S/C22H18FN5O2.ClH/c1-12-14(3-2-6-24-12)15-7-19-22(28-11-26-27-21(15)28)25-8-16-17(23)4-5-18-20(16)13(9-29-18)10-30-19;/h2-7,11,13,25H,8-10H2,1H3;1H/t13-;/m1./s1
InChIKey
JOYSKAVINOJMDD-BTQNPOSSSA-N
Chemical Structure
2D Structure
2D structure of FTX-6058 (hydrochloride)
CAS: 2490676-19-0
CID: 162642765
Formula: C22H19ClFN5O2
MW: 439.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight439.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass439.1211307
Monoisotopic Mass439.1211307
Topological Polar Surface Area73.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity628
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes