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(S) -GSK-3685032

CAT: 0013-GTR19269023-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269023-01Size:50 mg
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Description
(S) -GSK-3685032 is an isomer of GSK-3685032 and serves as a control compound in experiments. GSK-3685032 is a selective inhibitor of DNMT1, characterized by its non-time-dependent, non-covalent, and reversible nature, with an IC50 of 0.036 μM. It induces loss of DNA methylation, transcription activation, and inhibition of cancer cell growth.
CAS Number
2170142-58-0
Field of Research
Epigenetics & Chromatin
Smiles
C (#N) C1=C (N=C (S[C@H] (C (N) =O) C2=CC=CC=C2) C (C#N) =C1CC) N3CCC (N) CC3
Molecular Formula
C22H24N6OS
Molecular Weight
420.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S)-2-[[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-phenylacetamide
CAS Number2170142-58-0
PubChem CID132233898
IUPAC Name(2S)-2-[[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-phenylacetamide
Molecular FormulaC22H24N6OS
Molecular Weight420.5
XLogP2.6
Topological Polar Surface Area158
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity684
SMILES
CCC1=C(C(=NC(=C1C#N)S[C@@H](C2=CC=CC=C2)C(=O)N)N3CCC(CC3)N)C#N
InChI
InChI=1S/C22H24N6OS/c1-2-16-17(12-23)21(28-10-8-15(25)9-11-28)27-22(18(16)13-24)30-19(20(26)29)14-6-4-3-5-7-14/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,29)/t19-/m0/s1
InChIKey
KNKHRZYILDZLRE-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-phenylacetamide
CAS: 2170142-58-0
CID: 132233898
Formula: C22H24N6OS
MW: 420.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.5
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass420.17323058
Monoisotopic Mass420.17323058
Topological Polar Surface Area158 Ų
Heavy Atom Count30
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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