ID: ALA3621974
Chembl Id: CHEMBL3621974
PubChem CID: 57156280
Max Phase: Preclinical
Molecular Formula: C21H27NO
Molecular Weight: 309.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(O)(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C21H27NO/c1-21(23,14-17-22-15-6-3-7-16-22)20-12-10-19(11-13-20)18-8-4-2-5-9-18/h2,4-5,8-13,23H,3,6-7,14-17H2,1H3
Standard InChI Key: XZROLNDKSXMSBY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 309.45 | Molecular Weight (Monoisotopic): 309.2093 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.36 | CX LogP: 4.12 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -0.44 |
| 1. Rossi D, Marra A, Rui M, Laurini E, Fermeglia M, Pricl S, Schepmann D, Wuensch B, Peviani M, Curti D, Collina S. (2015) A step forward in the sigma enigma: a role for chirality in the sigma1 receptorligand interaction?, 6 (1): [10.1039/C4MD00349G] |
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