| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1202589
Max Phase: Preclinical
Molecular Formula: C12H22ClNO
Molecular Weight: 195.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCC(O)[C@]12CC3C[C@@H](C[C@H](C3)C1)C2
Standard InChI: InChI=1S/C12H21NO.ClH/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12;/h8-11,14H,1-7,13H2;1H/t8-,9-,10?,11?,12-;/m1./s1
Standard InChI Key: RVHFFZFYWDHUMU-JHTHGIMMSA-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: 195.31 | Molecular Weight (Monoisotopic): 195.1623 | AlogP: 1.52 | #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: 9.57 | CX LogP: 1.17 | CX LogD: -0.95 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.70 | Np Likeness Score: 0.43 |
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):