| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2093025
Max Phase: Preclinical
Molecular Formula: C11H21NO
Molecular Weight: 183.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC[C@@]1(O)CCC2CCCCC2C1
Standard InChI: InChI=1S/C11H21NO/c12-8-11(13)6-5-9-3-1-2-4-10(9)7-11/h9-10,13H,1-8,12H2/t9?,10?,11-/m1/s1
Standard InChI Key: MAFDQVWQNYKOJS-VQXHTEKXSA-N
Associated Targets(non-human)
Phenylethanolamine N-methyltransferase 752 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 183.29 | Molecular Weight (Monoisotopic): 183.1623 | AlogP: 1.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.64 | CX LogP: 1.41 | CX LogD: -0.77 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.65 | Np Likeness Score: 1.58 |
References
| 1. Rafferty MF, Krass P, Borchardt RT, Grunewald GL.. (1982) Importance of the aromatic ring in adrenergic amines. 8. 2-(Aminomethyl)-trans-2-decalols as inhibitors of norepinephrine N-methyltransferase., 25 (10): [PMID:7143367] [10.1021/jm00352a032] |
Source
Source(1):