ID: ALA1963462
Max Phase: Preclinical
Molecular Formula: C21H32NO2+
Molecular Weight: 330.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1
Standard InChI: InChI=1S/C21H32NO2/c1-21(18-11-7-8-12-18,17-9-5-4-6-10-17)20(23)24-19-13-15-22(2,3)16-14-19/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/q+1/t21-/m1/s1
Standard InChI Key: DVRRHBYHAIRKEY-OAQYLSRUSA-N
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: 330.49 | Molecular Weight (Monoisotopic): 330.2428 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.12 | CX LogD: -0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: 0.16 |
References
| 1. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(1):