| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1202590
Max Phase: Preclinical
Molecular Formula: C9H16ClNO
Molecular Weight: 153.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCC(O)C12C=CC(CC1)C2
Standard InChI: InChI=1S/C9H15NO.ClH/c10-6-8(11)9-3-1-7(5-9)2-4-9;/h1,3,7-8,11H,2,4-6,10H2;1H
Standard InChI Key: NREUKRBAIOWMSW-UHFFFAOYSA-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: 153.23 | Molecular Weight (Monoisotopic): 153.1154 | AlogP: 0.66 | #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: 9.56 | CX LogP: 0.25 | CX LogD: -1.86 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.57 | Np Likeness Score: 1.70 |
References
| 1. Davis DP, Borchardt RT, Grunewald GL.. (1981) Importance of the aromatic ring in adrenergic amines. 6. Nonaromatic analogues of phenylethanolamine as inhibitors of phenylethanolamine N-methyltransferase: role of pi-electronic and steric interactions., 24 (1): [PMID:7205869] [10.1021/jm00133a004] |
Source
Source(1):