| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1998719
Max Phase: Preclinical
Molecular Formula: C13H16N2O2
Molecular Weight: 232.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(C)(N)Cc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C13H16N2O2/c1-13(14,12(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,15H,7,14H2,1-2H3
Standard InChI Key: RCUNGDZWHFRBBP-UHFFFAOYSA-N
Associated Targets(Human)
Apoptotic protease-activating factor 1 1188 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: 232.28 | Molecular Weight (Monoisotopic): 232.1212 | AlogP: 1.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.11 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.17 | CX LogP: 1.76 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):