| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2079652
Max Phase: Preclinical
Molecular Formula: C8H17NO
Molecular Weight: 143.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC[C@@H](O)C1CCCCC1
Standard InChI: InChI=1S/C8H17NO/c9-6-8(10)7-4-2-1-3-5-7/h7-8,10H,1-6,9H2/t8-/m1/s1
Standard InChI Key: MSIAFRBGOYFCND-MRVPVSSYSA-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: 143.23 | Molecular Weight (Monoisotopic): 143.1310 | AlogP: 0.89 | #Rotatable Bonds: 2 |
| 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: 9.58 | CX LogP: 0.86 | CX LogD: -1.27 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.60 | Np Likeness Score: 0.85 |
References
| 1. Rafferty MF, Wilson DS, Monn JA, Krass P, Borchardt RT, Grunewald GL.. (1982) Importance of the aromatic ring in adrenergic amines. 7. Comparison of the stereoselectivity of norepinephrine N-methyltransferase for aromatic vs. nonaromatic substrates and inhibitors., 25 (10): [PMID:7143356] [10.1021/jm00352a020] |
Source
Source(1):