ID: ALA1160702
Chembl Id: CHEMBL1160702
PubChem CID: 44328893
Max Phase: Preclinical
Molecular Formula: C19H25NO2
Molecular Weight: 299.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CCc1ccccc1)N[C@@H](C)[C@H](O)c1ccc(O)cc1
Standard InChI: InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3/t14?,15-,19-/m0/s1
Standard InChI Key: PTGXAUBQBSGPKF-KDBUZZBASA-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: 299.41 | Molecular Weight (Monoisotopic): 299.1885 | AlogP: 3.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.25 | CX Basic pKa: 10.11 | CX LogP: 3.05 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: 0.16 |
| 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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