ID: ALA1160715
Chembl Id: CHEMBL1160715
PubChem CID: 44328985
Max Phase: Preclinical
Molecular Formula: C12H20N2O2
Molecular Weight: 224.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)NC[C@H](O)COc1ccc(N)cc1
Standard InChI: InChI=1S/C12H20N2O2/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8,13H2,1-2H3/t11-/m0/s1
Standard InChI Key: MBHQWSSJIBMVIA-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: 224.30 | Molecular Weight (Monoisotopic): 224.1525 | AlogP: 1.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.51 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.67 | CX LogP: 0.77 | CX LogD: -1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -0.41 |
| 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):
