AOH1996

CAT: 0957-E1596-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0957-E1596-01Size:5 mg

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Description

AOH1996 is an orally active small-molecule PCNA inhibitor with potential anti-tumor activity. It enhances the interaction between PCNA and RPB1, the largest subunit of RNA polymerase II.

CAS Number

2089314-64-5

Target

DNA/RNA Synthesis

Activity

Cell Cycle

Molecular Formula

C26H22N2O4

Chemical Information

N-(2-((2-(3-Methoxyphenoxy)phenyl)amino)-2-oxoethyl)-1-naphthalenecarboxamide

AOH1996 is a secondary carboxamide resulting from the formal condensation of the carboxy group of N-(naphthalen-1-ylcarbonyl)glycine with the amino group of 2-(3-methoxyphenoxy)aniline. It is a first-in-class small molecule inhibitor of PCNA, a protein essential for DNA replication and repair within tumours. It has a role as a PCNA inhibitor, an antineoplastic agent and an apoptosis inducer. It is a secondary carboxamide, a monomethoxybenzene, an aromatic ether, a diether and a naphthalenecarboxamide.

CAS Number	2089314-64-5
PubChem CID	126718388
IUPAC Name	N-[2-[2-(3-methoxyphenoxy)anilino]-2-oxoethyl]naphthalene-1-carboxamide
Molecular Formula	C26H22N2O4
Molecular Weight	426.5
XLogP	4.9
Topological Polar Surface Area	76.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	32
Formal Charge	0
Complexity	627

SMILES

COC1=CC(=CC=C1)OC2=CC=CC=C2NC(=O)CNC(=O)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C26H22N2O4/c1-31-19-10-7-11-20(16-19)32-24-15-5-4-14-23(24)28-25(29)17-27-26(30)22-13-6-9-18-8-2-3-12-21(18)22/h2-16H,17H2,1H3,(H,27,30)(H,28,29)

InChIKey

HDMONPHKMIZXDH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2089314-64-5

CID: 126718388

Formula: C26H22N2O4

MW: 426.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	426.5
XLogP3	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	426.15795719
Monoisotopic Mass	426.15795719
Topological Polar Surface Area	76.7 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	627
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5819257	AOH1996
TMIH-0025-01	13C-d3-AOH1996

AOH1996

Chemical Information

Alternative Products

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