ID: ALA55574
Chembl Id: CHEMBL55574
PubChem CID: 13897485
Max Phase: Preclinical
Molecular Formula: C17H27NO3
Molecular Weight: 293.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CCO)C1CCc2cc(OC)c(OC)cc2C1
Standard InChI: InChI=1S/C17H27NO3/c1-4-7-18(8-9-19)15-6-5-13-11-16(20-2)17(21-3)12-14(13)10-15/h11-12,15,19H,4-10H2,1-3H3
Standard InChI Key: DQYLXHAIFZMPBK-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: 293.41 | Molecular Weight (Monoisotopic): 293.1991 | AlogP: 2.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.93 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.90 | CX LogP: 2.62 | CX LogD: 0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -0.38 |
| 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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