| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3247925
Max Phase: Preclinical
Molecular Formula: C10H13NO
Molecular Weight: 163.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(C(N)=O)cc1
Standard InChI: InChI=1S/C10H13NO/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H2,11,12)
Standard InChI Key: JFYDEFSWRWLDGE-UHFFFAOYSA-N
Associated Targets(Human)
Alcohol dehydrogenase 35 Activities
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 |
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: 163.22 | Molecular Weight (Monoisotopic): 163.0997 | AlogP: 1.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.09 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.71 | Np Likeness Score: -0.83 |
References
| 1. Topliss JG.. (1977) A manual method for applying the Hansch approach to drug design., 20 (4): [PMID:321782] [10.1021/jm00214a001] |
Source
Source(1):