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ID: ALA1612321
Max Phase: Preclinical
Molecular Formula: C16H19NO2
Molecular Weight: 257.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Cn1c2c(c3cc(C)ccc31)CCCC2
Standard InChI: InChI=1S/C16H19NO2/c1-11-7-8-15-13(9-11)12-5-3-4-6-14(12)17(15)10-16(18)19-2/h7-9H,3-6,10H2,1-2H3
Standard InChI Key: RKXBPVJQGGGHCO-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 257.33 | Molecular Weight (Monoisotopic): 257.1416 | AlogP: 3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -1.07 |
References
| 1. PubChem BioAssay data set, |
