| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1788114
Max Phase: Preclinical
Molecular Formula: C9H13NO
Molecular Weight: 151.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](N)[C@H](O)c1ccccc1
Standard InChI: InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1
Standard InChI Key: DLNKOYKMWOXYQA-APPZFPTMSA-N
Associated Targets(non-human)
Phenylethanolamine N-methyltransferase 752 Activities
Molecule Features
| Natural Product: Yes | 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: 151.21 | Molecular Weight (Monoisotopic): 151.0997 | AlogP: 1.07 | #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: 13.90 | CX Basic pKa: 9.37 | CX LogP: 0.89 | CX LogD: -1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.66 | Np Likeness Score: 0.57 |
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):