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SMYD3-IN-1

CAT: 0804-HY-128352-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-128352-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SMYD3-IN-1 (compound 29) is an irreversible and selective inhibitor of SMYD3 (SET and MYND domain containing 3), with an IC50 of 11.7 nM[1].
CAS Number
2095160-79-3
UNSPSC
12352005
Target
Histone Methyltransferase
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/smyd3-in-1.html
Concentration
10mM
Purity
98.01
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(N1[C@H](C)CN(C(C2=CC=C3C(Cl)=CC(C4=CC=C(C5(N)CC5)C=C4)=NC3=C2)=O)CC1)OCCC
Molecular Formula
C28H31ClN4O3
Molecular Weight
507.02
References & Citations
[1]Huang C, et al. Discovery of Irreversible Inhibitors Targeting Histone Methyltransferase, SMYD3. ACS Med Chem Lett. 2019 May 23;10 (6) :978-984.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
SMYD3

Chemical Information

Smyd3-IN-1
CAS Number2095160-79-3
PubChem CID138911344
IUPAC Namepropyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
Molecular FormulaC28H31ClN4O3
Molecular Weight507.0
XLogP4.1
Topological Polar Surface Area88.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity800
SMILES
CCCOC(=O)N1CCN(C[C@H]1C)C(=O)C2=CC3=C(C=C2)C(=CC(=N3)C4=CC=C(C=C4)C5(CC5)N)Cl
InChI
InChI=1S/C28H31ClN4O3/c1-3-14-36-27(35)33-13-12-32(17-18(33)2)26(34)20-6-9-22-23(29)16-24(31-25(22)15-20)19-4-7-21(8-5-19)28(30)10-11-28/h4-9,15-16,18H,3,10-14,17,30H2,1-2H3/t18-/m1/s1
InChIKey
ROAYRCZOBGZZPK-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of Smyd3-IN-1
CAS: 2095160-79-3
CID: 138911344
Formula: C28H31ClN4O3
MW: 507.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.0
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass506.2084686
Monoisotopic Mass506.2084686
Topological Polar Surface Area88.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity800
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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