| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1907935
Max Phase: Preclinical
Molecular Formula: C9H19NO
Molecular Weight: 157.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CO)CC1CCCCC1
Standard InChI: InChI=1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m1/s1
Standard InChI Key: QWDRYURVUDZKSG-SECBINFHSA-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: 157.26 | Molecular Weight (Monoisotopic): 157.1467 | AlogP: 1.28 | #Rotatable Bonds: 3 |
| 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: 9.83 | CX LogP: 1.23 | CX LogD: -1.11 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.65 | Np Likeness Score: 0.89 |
References
| 1. Grunewald GL, Monn JA, Rafferty MF, Borchardt RT, Krass P.. (1982) Probes of the active site of norepinephrine N-methyltransferase: effect of hydrophobic and hydrophilic interactions on side-chain binding of amphetamine and alpha-methylbenzylamine., 25 (10): [PMID:7143366] [10.1021/jm00352a031] |
Source
Source(1):