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Antiproliferative agent-48

CAT: 0804-HY-163381Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-163381Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Antiproliferative agent-48 (compound PC-A1) shows selective antiproliferative activity against triple-negative breast cancer (TNBC) cells[1].
CAS Number
1621594-62-4
UNSPSC
12352211
Target
Others
Type
Reference compound
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/antiproliferative-agent-48.html
Solubility
10 mM in DMSO
Smiles
O[C@H]1C=C(Br)C2=CC(O)=C(C(C)=O)C[C@]2(C)[C@H]1C
Molecular Formula
C14H17BrO3
Molecular Weight
313.19
References & Citations
[1]Maeda S, et al., Total Synthesis of a TNBC-Selective Cytotoxic Bromo Nor-eremophilane, PC-A, and Its Preliminary Structure-Activity Relationships. J Nat Prod. 2024 Mar 4.|[2]Maeda S, et al., Total Synthesis of a TNBC-Selective Cytotoxic Bromo Nor-eremophilane, PC-A, and Its Preliminary Structure-Activity Relationships. J Nat Prod. 2024 Mar 4.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-((7R,8R,8aR)-5-bromo-1,7,8,8a-tetrahydro-3,7-dihydroxy-8,8a-dimethylnaphthalen-2-yl)ethanone

1-[(7R,8R,8aR)-5-bromo-1,7,8,8a-tetrahydro-3,7-dihydroxy-8,8a-dimethylnaphthalen-2-yl]ethanone is a sesquiterpenoid.

CAS Number1621594-62-4
PubChem CID139586285
IUPAC Name1-[(7R,8R,8aR)-5-bromo-3,7-dihydroxy-8,8a-dimethyl-7,8-dihydro-1H-naphthalen-2-yl]ethanone
Molecular FormulaC14H17BrO3
Molecular Weight313.19
XLogP2.3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity501
SMILES
C[C@H]1[C@H](C=C(C2=CC(=C(C[C@]12C)C(=O)C)O)Br)O
InChI
InChI=1S/C14H17BrO3/c1-7-12(17)5-11(15)10-4-13(18)9(8(2)16)6-14(7,10)3/h4-5,7,12,17-18H,6H2,1-3H3/t7-,12-,14+/m0/s1
InChIKey
ZVHPCVAYXRZTMY-ATMGAIRJSA-N
Chemical Structure
2D Structure
2D structure of 1-((7R,8R,8aR)-5-bromo-1,7,8,8a-tetrahydro-3,7-dihydroxy-8,8a-dimethylnaphthalen-2-yl)ethanone
CAS: 1621594-62-4
CID: 139586285
Formula: C14H17BrO3
MW: 313.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.19
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass312.03611
Monoisotopic Mass312.03611
Topological Polar Surface Area57.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity501
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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