| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649251
Max Phase: Preclinical
Molecular Formula: C9H9NO2
Molecular Weight: 163.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC#N)c(O)c1
Standard InChI: InChI=1S/C9H9NO2/c1-12-8-3-2-7(4-5-10)9(11)6-8/h2-3,6,11H,4H2,1H3
Standard InChI Key: MUKYGPNHOHUJJG-UHFFFAOYSA-N
Associated Targets(Human)
SU.86.86 120 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 163.18 | Molecular Weight (Monoisotopic): 163.0633 | AlogP: 1.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: | CX LogP: 1.21 | CX LogD: 1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.72 | Np Likeness Score: -0.02 |
References
| 1. van Stuijvenberg J, Proksch P, Fritz G.. (2020) Targeting the DNA damage response (DDR) by natural compounds., 28 (4): [PMID:31980363] [10.1016/j.bmc.2019.115279] |
Source
Source(1):