ID: ALA4100081
Chembl Id: CHEMBL4100081
PubChem CID: 71525152
Max Phase: Preclinical
Molecular Formula: C16H21NO2
Molecular Weight: 259.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C(=N/C1CCCCC1)\c1ccc2c(c1)OCCCO2
Standard InChI: InChI=1S/C16H21NO2/c1-2-5-14(6-3-1)17-12-13-7-8-15-16(11-13)19-10-4-9-18-15/h7-8,11-12,14H,1-6,9-10H2/b17-12+
Standard InChI Key: SHCKLYOPRLAOKE-SFQUDFHCSA-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: 259.35 | Molecular Weight (Monoisotopic): 259.1572 | AlogP: 3.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.57 | CX LogP: 3.29 | CX LogD: 3.23 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.52 |
| 1. (2016) 7 (10): [10.1039/C6MD00263C] |
Source(1):
