| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3272441
Max Phase: Preclinical
Molecular Formula: C8H12ClNO
Molecular Weight: 137.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCC(O)c1ccccc1
Standard InChI: InChI=1S/C8H11NO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5,8,10H,6,9H2;1H
Standard InChI Key: GMYDEDCMIQAOCT-UHFFFAOYSA-N
Associated Targets(non-human)
Vas deferens 44 Activities
Phenylethanolamine N-methyltransferase 752 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 137.18 | Molecular Weight (Monoisotopic): 137.0841 | AlogP: 0.68 | #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: 9.13 | CX LogP: 0.47 | CX LogD: -1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.63 | Np Likeness Score: 0.41 |
References
| 1. Grunewald GL, Grindel JM, Patil PN, Salman KN.. (1976) Importance of the aromatic ring in adrenergic amines. 2. Synthesis and adrenergic activity of some nonaromatic six- and eight-membered ring analogs of beta-phenylethanolamine., 19 (1): [PMID:1534] [10.1021/jm00223a003] |
Source
Source(1):