| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2002363
Max Phase: Preclinical
Molecular Formula: C12H17NO2
Molecular Weight: 207.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NCC(C)C(=O)O)cc1C
Standard InChI: InChI=1S/C12H17NO2/c1-8-4-5-11(6-9(8)2)13-7-10(3)12(14)15/h4-6,10,13H,7H2,1-3H3,(H,14,15)
Standard InChI Key: DETXWZWOJRPFOB-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: 2.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.50 | CX Basic pKa: 5.76 | CX LogP: 1.81 | CX LogD: 0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: -0.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):