ID: ALA3272442
Chembl Id: CHEMBL3272442
PubChem CID: 90677520
Max Phase: Preclinical
Molecular Formula: C8H16ClNO
Molecular Weight: 141.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCC(O)C1CC=CCC1
Standard InChI: InChI=1S/C8H15NO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-2,7-8,10H,3-6,9H2;1H
Standard InChI Key: JQLLCGNNNPBXRE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 141.21 | Molecular Weight (Monoisotopic): 141.1154 | AlogP: 0.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.58 | CX LogP: 0.50 | CX LogD: -1.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.55 | Np Likeness Score: 1.17 |
| 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(1):
