ID: ALA1681831
Chembl Id: CHEMBL1681831
Cas Number: 10259-08-2
PubChem CID: 11843278
Max Phase: Preclinical
Molecular Formula: C8H13NO3
Molecular Weight: 171.20
Molecule Type: Small molecule
Associated Items:
Synonyms: 1-Nitrosocyclohexyl Acetate | 1-Nitrosocyclohexyl Acetate|(1-nitrosocyclohexyl) Acetate|10259-08-2|SCHEMBL2269851|CHEMBL1681831|BDBM50439263|PD156468
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.55 | CX LogD: 1.55 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.47 | Np Likeness Score: 0.75 |
| 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(1):
