| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2000484
Max Phase: Preclinical
Molecular Formula: C12H17NO2
Molecular Weight: 207.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CNC(C)c1ccccc1)C(=O)O
Standard InChI: InChI=1S/C12H17NO2/c1-9(12(14)15)8-13-10(2)11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3,(H,14,15)
Standard InChI Key: RLDYLNBTVOECPS-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: 207.27 | Molecular Weight (Monoisotopic): 207.1259 | AlogP: 2.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.33 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 9.67 | CX LogP: -0.27 | CX LogD: -0.27 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: -0.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):