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SYY-B085-1

CAT: 0804-HY-138945Size: 1 EachDry Ice: NoHazardous: No
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Description
SYY-B085-1 is a histone acetyltransferase (HAT) inhibitor extracted from patent WO2019201291A1[1].
CAS Number
2379416-47-2
UNSPSC
12352005
Target
Histone Acetyltransferase
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/syy-b085-1.html
Solubility
10 mM in DMSO
Smiles
O=C1[C@]2(NC(N1CC(N3[C@@H](COC4=CC=C(F)C=C4C3)C(F)(F)F)=O)=O)C5=CC=C(C6=CN(N=C6)C)C=C5CC2
Molecular Formula
C27H23F4N5O4
Molecular Weight
557.50
References & Citations
[1]Bing Zhou, et al. Histone acetyltransferase (hat) inhibitor and use thereof. WO2019201291A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CID 156238476
CAS Number2379416-47-2
PubChem CID156238476
IUPAC Name(3R)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
Molecular FormulaC27H23F4N5O4
Molecular Weight557.5
XLogP3
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count40
Formal Charge0
Complexity1030
SMILES
CN1C=C(C=N1)C2=CC3=C(C=C2)[C@]4(CC3)C(=O)N(C(=O)N4)CC(=O)N5CC6=C(C=CC(=C6)F)OC[C@H]5C(F)(F)F
InChI
InChI=1S/C27H23F4N5O4/c1-34-11-18(10-32-34)15-2-4-20-16(8-15)6-7-26(20)24(38)36(25(39)33-26)13-23(37)35-12-17-9-19(28)3-5-21(17)40-14-22(35)27(29,30)31/h2-5,8-11,22H,6-7,12-14H2,1H3,(H,33,39)/t22-,26+/m0/s1
InChIKey
VDEZYUOBIXKTHI-BKMJKUGQSA-N
Chemical Structure
2D Structure
2D structure of CID 156238476
CAS: 2379416-47-2
CID: 156238476
Formula: C27H23F4N5O4
MW: 557.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight557.5
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass557.16861688
Monoisotopic Mass557.16861688
Topological Polar Surface Area96.8 Ų
Heavy Atom Count40
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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