ID: ALA1160733
Chembl Id: CHEMBL1160733
Cas Number: 22972-96-9
PubChem CID: 198082
Max Phase: Preclinical
Molecular Formula: C15H23NO3
Molecular Weight: 265.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOc1ccccc1OC[C@@H](O)CNC(C)C
Standard InChI: InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3/t13-/m0/s1
Standard InChI Key: CEMAWMOMDPGJMB-ZDUSSCGKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 265.35 | Molecular Weight (Monoisotopic): 265.1678 | AlogP: 1.99 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.72 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.67 | CX LogP: 2.17 | CX LogD: -0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -0.33 |
| 1. Linschoten MR, Bultsma T, IJzerman AP, Timmerman H.. (1986) Mapping the turkey erythrocyte beta receptor: a distance geometry approach., 29 (2): [PMID:3005570] [10.1021/jm00152a017] |
Source(1):
