ID: ALA3988810
Chembl Id: CHEMBL3988810
PubChem CID: 134158211
Max Phase: Preclinical
Molecular Formula: C16H24N2O2
Molecular Weight: 276.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](N)COc1ccccc1N1CCCC1=O
Standard InChI: InChI=1S/C16H24N2O2/c1-12(2)10-13(17)11-20-15-7-4-3-6-14(15)18-9-5-8-16(18)19/h3-4,6-7,12-13H,5,8-11,17H2,1-2H3/t13-/m0/s1
Standard InChI Key: YKMZKPFHIUJTET-ZDUSSCGKSA-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: 276.38 | Molecular Weight (Monoisotopic): 276.1838 | AlogP: 2.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.56 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.55 | CX LogP: 2.02 | CX LogD: -0.08 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -0.80 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
