| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA156687
Max Phase: Preclinical
Molecular Formula: C15H15N
Molecular Weight: 209.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(N)c1ccc2c(c1)Cc1ccccc1-2
Standard InChI: InChI=1S/C15H15N/c1-10(16)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,10H,9,16H2,1H3
Standard InChI Key: UXDIWHBDPJMNFD-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: 209.29 | Molecular Weight (Monoisotopic): 209.1204 | AlogP: 3.28 | #Rotatable Bonds: 1 |
| 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: 9.51 | CX LogP: 3.28 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -0.23 |
References
| 1. Grunewald GL, Carter AE, Sall DJ, Monn JA.. (1988) Conformational preference for the binding of biaryl substrates and inhibitors to the active site of phenylethanolamine N-methyltransferase., 31 (1): [PMID:3336033] [10.1021/jm00396a010] |
Source
Source(1):