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ZJT1 2HCl

CAT: 0931-T87233-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87233-01Size:10 mg
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CAS Number
2758431-94-4
Target
Ligand for E3 Ligase
Related Pathways
PROTAC
Bioactivity
Pomalidomide 5'-fluoro-6'-piperazine-4-methylpiperidine hydrochloride (ZJT1) serves as a cereblon-based E3 ubiquitin ligase ligand, utilizing Pomalidomide (CRBN) for cereblon protein recruitment. This compound can be conjugated with a protein ligand through a linker to create a PROTAC [1].
Smiles
O=C1N(C(=O)C=2C1=CC(=C(F)C2)N3CCN(CC4CCNCC4)CC3)C5C(=O)NC(=O)CC5.Cl.Cl
Molecular Formula
C23H30Cl2FN5O4
Molecular Weight
530.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pomalidomide 5'-fluoro-6'-piperazine-4-methylpiperidine (hydrochloride)
CAS Number2758431-94-4
PubChem CID163342431
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]isoindole-1,3-dione;dihydrochloride
Molecular FormulaC23H30Cl2FN5O4
Molecular Weight530.4
Topological Polar Surface Area102
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity811
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=CC(=C(C=C3C2=O)F)N4CCN(CC4)CC5CCNCC5.Cl.Cl
InChI
InChI=1S/C23H28FN5O4.2ClH/c24-17-11-15-16(23(33)29(22(15)32)18-1-2-20(30)26-21(18)31)12-19(17)28-9-7-27(8-10-28)13-14-3-5-25-6-4-14;;/h11-12,14,18,25H,1-10,13H2,(H,26,30,31);2*1H
InChIKey
RPBQFDUBJGNGHE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pomalidomide 5'-fluoro-6'-piperazine-4-methylpiperidine (hydrochloride)
CAS: 2758431-94-4
CID: 163342431
Formula: C23H30Cl2FN5O4
MW: 530.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass529.1658880
Monoisotopic Mass529.1658880
Topological Polar Surface Area102 Ų
Heavy Atom Count35
Formal Charge0
Complexity811
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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