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PABA/NO

CAT: 0013-GTR19211511-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211511-03Size:100 mg
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Description
PABA/NO is a GST-activated nitric oxide donor used in cancer research. It inhibits hepatocellular carcinoma cell proliferation and induces apoptosis by targeting the PI3K/AKT/mTOR and MEK/ERK signaling pathways. This small molecule is a valuable tool for in vitro studies of NO-based therapeutics and pathway modulation.
CAS Number
875769-11-2
Smiles
O (C (=O) C1=CC=C (NC) C=C1) C2=C (N (=O) =O) C=C (N (=O) =O) C (ON=N (N (C) C) =O) =C2
Molecular Formula
C16H16N6O8
Molecular Weight
420.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-((3,3-Dimethyl-2-oxido-1-triazen-1-yl)oxy)-2,4-dinitrophenyl 4-(methylamino)benzoate

PABA/NO is a C-nitro compound that is benzene substituted by [4-(methylamino)benzoyl]oxy, nitro, nitro, and (3,3-dimethyl-2-oxido-25-triaz-1-en-1-yl)oxy groups at positions 1, 2, 4, and 5, respectively. It is an anti-cancer compound that is designed to release NO upon activation by glutathione. It has a role as an antineoplastic agent, a prodrug and an apoptosis inducer. It is a zwitterion, a C-nitro compound, a benzoate ester, an azoxy compound, a secondary amino compound and a triazene derivative.

CAS Number875769-11-2
PubChem CID11517357
IUPAC Name(Z)-dimethylamino-[5-[4-(methylamino)benzoyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
Molecular FormulaC16H16N6O8
Molecular Weight420.33
XLogP3.4
Topological Polar Surface Area184
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity655
SMILES
CNC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])O/N=[N+](/N(C)C)\[O-]
InChI
InChI=1S/C16H16N6O8/c1-17-11-6-4-10(5-7-11)16(23)29-14-9-15(30-18-22(28)19(2)3)13(21(26)27)8-12(14)20(24)25/h4-9,17H,1-3H3/b22-18-
InChIKey
DZJYJYAXGBNEMK-PYCFMQQDSA-N
Chemical Structure
2D Structure
2D structure of 5-((3,3-Dimethyl-2-oxido-1-triazen-1-yl)oxy)-2,4-dinitrophenyl 4-(methylamino)benzoate
CAS: 875769-11-2
CID: 11517357
Formula: C16H16N6O8
MW: 420.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.33
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass420.10296149
Monoisotopic Mass420.10296149
Topological Polar Surface Area184 Ų
Heavy Atom Count30
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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