ID: ALA1160732
Chembl Id: CHEMBL1160732
PubChem CID: 44329274
Max Phase: Preclinical
Molecular Formula: C17H23NO3
Molecular Weight: 289.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)NC[C@H](O)COC1=CC=CC2C(=O)C=CC=C12
Standard InChI: InChI=1S/C17H23NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h4-9,12-13,18-19H,10-11H2,1-3H3/t12-,13?/m0/s1
Standard InChI Key: UETBKZRMDLDRQY-UEWDXFNNSA-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: 289.38 | Molecular Weight (Monoisotopic): 289.1678 | AlogP: 1.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.56 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.02 | CX Basic pKa: 9.86 | CX LogP: -0.63 | CX LogD: -0.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: 0.73 |
| 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] |
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