NO-aspirin
[4-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate
Molecular Identity
NO-aspirin
[4-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate
PubChem CID: 9818919
NCX-4040 is a benzoate ester resulting from the formal condensation of the carboxy group of acetylsalicylic acid with the hydroxy group of (4-hydroxyphenyl)methyl nitrate. It is a nitric oxide donor. It has a role as a chemosensitiser, an analgesic, an antineoplastic agent, an antifungal agent, a nitric oxide donor, an anti-inflammatory agent and an apoptosis inducer. It is a member of phenyl acetates, a nitro compound and a benzoate ester. It is functionally related to an acetylsalicylic acid.
2D Structure
Properties
C16H13NO7
Molecular Formula
331.28
Molecular Weight
g/mol
331.0692
Exact Mass
Da
2.9
XLogP
Drug-like (Lipinski: < 5)
108
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
7
H-Bond Acceptors
454
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
NO-aspirinDTXSID60431311RefChem:1092485DTXCID70382143287118-97-2NCX 4040NCX4040[4-(nitrooxymethyl)phenyl] 2-acetyloxybenzoateNCX-4040Benzoic acid, 2-(acetyloxy)-, 4-[(nitrooxy)methyl]phenyl esterNCX-2111CHEMBL228226orb1704304SCHEMBL41387812-(Acetyloxy)benzoic acid 4-(nitroxymethyl)phenyl ester
Data from PubChem (NCBI)
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