ID: ALA3988682
Chembl Id: CHEMBL3988682
PubChem CID: 134158146
Max Phase: Preclinical
Molecular Formula: C19H23NO2
Molecular Weight: 297.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](N)COc1ccccc1C(=O)c1ccccc1
Standard InChI: InChI=1S/C19H23NO2/c1-14(2)12-16(20)13-22-18-11-7-6-10-17(18)19(21)15-8-4-3-5-9-15/h3-11,14,16H,12-13,20H2,1-2H3/t16-/m0/s1
Standard InChI Key: PSMZNXKMIXNOKH-INIZCTEOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 297.40 | Molecular Weight (Monoisotopic): 297.1729 | AlogP: 3.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.32 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.35 | CX LogP: 4.15 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.39 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
