ID: ALA1963231
Max Phase: Preclinical
Molecular Formula: C20H30NO2+
Molecular Weight: 316.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)O[C@@H]1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1
Standard InChI: InChI=1S/C20H30NO2/c1-20(17-11-7-8-12-17,16-9-5-4-6-10-16)19(22)23-18-13-14-21(2,3)15-18/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3/q+1/t18-,20?/m1/s1
Standard InChI Key: QWTPESUAWMGMNI-QSVWIEALSA-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: 316.47 | Molecular Weight (Monoisotopic): 316.2271 | AlogP: 3.53 | #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: -0.18 | CX LogD: -0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 0.24 |
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):