ID: ALA542127
Chembl Id: CHEMBL542127
PubChem CID: 13897481
Max Phase: Preclinical
Molecular Formula: C14H20Cl3NO2
Molecular Weight: 304.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Oc1cc2c(cc1O)CC(N(CCCl)CCCl)CC2
Standard InChI: InChI=1S/C14H19Cl2NO2.ClH/c15-3-5-17(6-4-16)12-2-1-10-8-13(18)14(19)9-11(10)7-12;/h8-9,12,18-19H,1-7H2;1H
Standard InChI Key: WPKQRTOCFARVFR-UHFFFAOYSA-N
| 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: 304.22 | Molecular Weight (Monoisotopic): 303.0793 | AlogP: 2.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 6.67 | CX LogP: 3.47 | CX LogD: 3.39 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: 0.03 |
| 1. Hall AW, Taylor RJ, Simmonds SH, Strange PG.. (1987) Synthesis of some [N-(2-haloalkyl)amino]tetralin derivatives as potential irreversible labels for bovine anterior pituitary D2 dopamine receptors., 30 (10): [PMID:3656361] [10.1021/jm00393a032] |
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