ID: ALA1681830
Chembl Id: CHEMBL1681830
Cas Number: 524918-95-4
PubChem CID: 12008803
Max Phase: Preclinical
Molecular Formula: C8H10F3NO3
Molecular Weight: 225.17
Molecule Type: Small molecule
Associated Items:
Synonyms: 1-Nitrosocyclohexyl Trifluoroacetate | 1-Nitrosocyclohexyl Trifluoroacetate|524918-95-4|SCHEMBL2266585|CHEMBL1681830|DTXSID20475716|BDBM50439261|1-Nitroso-1-trifluoroacetoxycyclohexane
Canonical SMILES: O=NC1(OC(=O)C(F)(F)F)CCCCC1
Standard InChI: InChI=1S/C8H10F3NO3/c9-8(10,11)6(13)15-7(12-14)4-2-1-3-5-7/h1-5H2
Standard InChI Key: ITZWOGOHMPIVFX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 225.17 | Molecular Weight (Monoisotopic): 225.0613 | AlogP: 2.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.73 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.54 | Np Likeness Score: 0.05 |
| 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] |
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