ID: ALA1681831

Max Phase: Preclinical

Molecular Formula: C8H13NO3

Molecular Weight: 171.20

Molecule Type: Small molecule

Representations

Synonyms (1): 1-Nitrosocyclohexyl Acetate
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(=O)OC1(N=O)CCCCC1

Standard InChI:  InChI=1S/C8H13NO3/c1-7(10)12-8(9-11)5-3-2-4-6-8/h2-6H2,1H3

Standard InChI Key:  GOPUAEYNVWXBPR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 171.20

Molecular Weight (Monoisotopic): 171.0895

AlogP: 1.98

#Rotatable Bonds: 2

Polar Surface Area: 55.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.47

Np Likeness Score: 0.75

References

1. 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]

2. 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