| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269984
Max Phase: Preclinical
Molecular Formula: C20H25N3O5
Molecular Weight: 387.44
Associated Items:
Representations
Canonical SMILES: CCN(C)C(=O)Oc1ccc(C(CCOc2ccc([N+](=O)[O-])cc2)NC)cc1
Standard InChI: InChI=1S/C20H25N3O5/c1-4-22(3)20(24)28-18-9-5-15(6-10-18)19(21-2)13-14-27-17-11-7-16(8-12-17)23(25)26/h5-12,19,21H,4,13-14H2,1-3H3
Standard InChI Key: FCBGXWQSWZDDJH-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Serotonin transporter 12625 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 387.44 | Molecular Weight (Monoisotopic): 387.1794 | AlogP: 3.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.94 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.07 | CX LogP: 3.31 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -0.85 |
References
| 1. Li X, Li X, Liu F, Li S, Shi D.. (2021) Rational Multitargeted Drug Design Strategy from the Perspective of a Medicinal Chemist., 64 (15.0): [PMID:34313432] [10.1021/acs.jmedchem.1c00683] |
Source
Source(1):