| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2114376
Max Phase: Preclinical
Molecular Formula: C10H13N
Molecular Weight: 147.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H]1CCc2ccccc2C1
Standard InChI: InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2/t10-/m1/s1
Standard InChI Key: LCGFVWKNXLRFIF-SNVBAGLBSA-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: 147.22 | Molecular Weight (Monoisotopic): 147.1048 | AlogP: 1.50 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.03 | CX LogP: 1.93 | CX LogD: -0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.59 | Np Likeness Score: 0.29 |
References
| 1. Grunewald GL, Ye QH.. (1988) Stereochemical aspects of phenylethanolamine analogues as substrates of phenylethanolamine N-methyltransferase., 31 (10): [PMID:3172133] [10.1021/jm00118a021] |
Source
Source(1):