Disodium salt of 2-oxodiazen-2-iumolate 1-oxide

ID: ALA1627016

Chembl Id: CHEMBL1627016

PubChem CID: 10374453

Max Phase: Preclinical

Molecular Formula: N2Na2O3

Molecular Weight: 77.02

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Angeli's Salt | Sodium hyponitrate|Na2N2O3|CHEMBL1627016|JMMCYSCEKRWYEJ-UHFFFAOYSA-M|Q27289051

Canonical SMILES:  [Na+].[Na+].[O-]N=[N+]([O-])[O-]

Standard InChI:  InChI=1S/HN2O3.2Na/c3-1-2(4)5;;/h(H-,1,3,4,5);;/q-1;2*+1/p-1

Standard InChI Key:  JMMCYSCEKRWYEJ-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 77.02

Molecular Weight (Monoisotopic): 76.9993

AlogP: -0.16

#Rotatable Bonds: ┄

Polar Surface Area: 81.72

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.64

CX Basic pKa: ┄

CX LogP: -3.24

CX LogD: -1.95

Aromatic Rings: ┄

Heavy Atoms: 5

QED Weighted: 0.32

Np Likeness Score: -0.39

References

1. Maragos CM, Morley D, Wink DA, Dunams TM, Saavedra JE, Hoffman A, Bove AA, Isaac L, Hrabie JA, Keefer LK..  (1991)  Complexes of .NO with nucleophiles as agents for the controlled biological release of nitric oxide. Vasorelaxant effects.,  34  (11): [PMID:1956043] [10.1021/jm00115a013]

2. Shoman ME, DuMond JF, Isbell TS, Crawford JH, Brandon A, Honovar J, Vitturi DA, White CR, Patel RP, King SB..  (2011)  Acyloxy nitroso compounds as nitroxyl (HNO) donors: kinetics, reactions with thiols, and vasodilation properties.,  54  (4): [PMID:21247168] [10.1021/jm101432z]

3. Huang Z, Kaur J, Bhardwaj A, Alsaleh N, Reisz JA, DuMond JF, King SB, Seubert JM, Zhang Y, Knaus EE..  (2012)  O2-sulfonylethyl protected isopropylamine diazen-1-ium-1,2-diolates as nitroxyl (HNO) donors: synthesis, β-elimination fragmentation, HNO release, positive inotropic properties, and blood pressure lowering studies.,  55  (22): [PMID:23072318] [10.1021/jm301303p]

4. Bhardwaj A, Huang Z, Kaur J, Yang F, Seubert JM, Knaus EE..  (2013)  A diazen-1-ium-1,2-diolate analog of 7-azabenzobicyclo[2.2.1]heptane: synthesis, nitric oxide and nitroxyl release, in vitro hemodynamic, and anti-hypertensive studies.,  23  (9): [PMID:23541649] [10.1016/j.bmcl.2013.02.040]

5. Mitroka S, Shoman ME, DuMond JF, Bellavia L, Aly OM, Abdel-Aziz M, Kim-Shapiro DB, King SB..  (2013)  Direct and nitroxyl (HNO)-mediated reactions of acyloxy nitroso compounds with the thiol-containing proteins glyceraldehyde 3-phosphate dehydrogenase and alkyl hydroperoxide reductase subunit C.,  56  (17): [PMID:23895568] [10.1021/jm400057r]

6. Mitroka S, Shoman ME, DuMond JF, Bellavia L, Aly OM, Abdel-Aziz M, Kim-Shapiro DB, King SB..  (2013)  Direct and nitroxyl (HNO)-mediated reactions of acyloxy nitroso compounds with the thiol-containing proteins glyceraldehyde 3-phosphate dehydrogenase and alkyl hydroperoxide reductase subunit C.,  56  (17): [PMID:23895568] [10.1021/jm400057r]

7. Mitroka S, Shoman ME, DuMond JF, Bellavia L, Aly OM, Abdel-Aziz M, Kim-Shapiro DB, King SB..  (2013)  Direct and nitroxyl (HNO)-mediated reactions of acyloxy nitroso compounds with the thiol-containing proteins glyceraldehyde 3-phosphate dehydrogenase and alkyl hydroperoxide reductase subunit C.,  56  (17): [PMID:23895568] [10.1021/jm400057r]

Source

Source(1):

• Scientific Literature