| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3187172
Max Phase: Preclinical
Molecular Formula: C7H7NO
Molecular Weight: 121.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cccnc1
Standard InChI: InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
Standard InChI Key: WEGYGNROSJDEIW-UHFFFAOYSA-N
Associated Targets(Human)
NAD(+) hydrolase SARM1 87 Activities
Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 121.14 | Molecular Weight (Monoisotopic): 121.0528 | AlogP: 1.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.82 | CX LogP: 0.31 | CX LogD: 0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.52 | Np Likeness Score: -0.94 |
References
| 1. PubChem BioAssay data set, |
| 2. (2018) INHIBITORS OF SARM1 NADase ACTIVITY AND USES THEREOF, |
| 3. Madden KS, Todd PMT, Urata K, Russell AJ, Vincent KA, Reeve HA.. (2023) A pharmacophore-based approach to demonstrating the scope of alcohol dehydrogenases., 83 [PMID:36966660] [10.1016/j.bmc.2023.117255] |
Source
Source(3):