| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3133300
Max Phase: Preclinical
Molecular Formula: C19H20FNO3
Molecular Weight: 329.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [3H]C1([3H])Oc2ccc(OC[C@@H]3CNCC[C@H]3c3ccc(F)cc3)cc2O1
Standard InChI: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1/i12T2
Standard InChI Key: AHOUBRCZNHFOSL-FIAXMDQZSA-N
Associated Targets(Human)
Homo sapiens 32628 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: 329.37 | Molecular Weight (Monoisotopic): 329.1427 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.72 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.77 | CX LogP: 3.15 | CX LogD: 0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.93 | Np Likeness Score: -0.12 |
References
| 1. Stepan AF, Mascitti V, Beaumont K, Kalgutkar AS. (2013) Metabolism-guided drug design, 4 (4): [10.1039/C2MD20317K] |
Source
Source(1):