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POLA1 inhibitor 1

CAT: 0013-GTR19186438-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186438-01Size:25 mg
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Description
Compound 12 is an orally bioavailable POLA1 inhibitor with demonstrated antitumor activity in both in vitro and in vivo studies. It shows efficacy against various tumor types and retains potency in Adaroten-resistant cell lines, making it a useful research tool for investigating DNA replication and cancer therapeutics.
CAS Number
2217671-41-3
Field of Research
Cell Biology, Molecular Biology, Pharmacology & Drug Discovery
Smiles
O\N=C\c1cc (\C=C\C (O) =O) ccc1-c1ccc (O) c (c1) C12CC3CC (CC (C3) C1) C2
Molecular Formula
C26H27NO4
Molecular Weight
417.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

POLA1 inhibitor 1
CAS Number2217671-41-3
PubChem CID164517069
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-hydroxyiminomethyl]phenyl]prop-2-enoic acid
Molecular FormulaC26H27NO4
Molecular Weight417.5
XLogP6.3
Topological Polar Surface Area90.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity690
SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=C(C=C(C=C5)/C=C/C(=O)O)/C=N/O)O
InChI
InChI=1S/C26H27NO4/c28-24-5-3-20(22-4-1-16(2-6-25(29)30)10-21(22)15-27-31)11-23(24)26-12-17-7-18(13-26)9-19(8-17)14-26/h1-6,10-11,15,17-19,28,31H,7-9,12-14H2,(H,29,30)/b6-2+,27-15+
InChIKey
PLQNJDDLZLIMNK-DTHWQZMASA-N
Chemical Structure
2D Structure
2D structure of POLA1 inhibitor 1
CAS: 2217671-41-3
CID: 164517069
Formula: C26H27NO4
MW: 417.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.5
XLogP36.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass417.19400834
Monoisotopic Mass417.19400834
Topological Polar Surface Area90.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity690
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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