ID: ALA1160726
Chembl Id: CHEMBL1160726
PubChem CID: 44329243
Max Phase: Preclinical
Molecular Formula: C15H22N2O2
Molecular Weight: 262.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)NC[C@H](O)COc1cccc2[nH]ccc12
Standard InChI: InChI=1S/C15H22N2O2/c1-15(2,3)17-9-11(18)10-19-14-6-4-5-13-12(14)7-8-16-13/h4-8,11,16-18H,9-10H2,1-3H3/t11-/m0/s1
Standard InChI Key: RPZJJOMRCZUFEC-NSHDSACASA-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: 262.35 | Molecular Weight (Monoisotopic): 262.1681 | AlogP: 2.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.28 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.76 | CX LogP: 1.97 | CX LogD: -0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -0.45 |
| 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):
