| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5265846
Max Phase: Preclinical
Molecular Formula: C24H29N3O5
Molecular Weight: 439.51
Associated Items:
Representations
Canonical SMILES: CCN(C)C(=O)Oc1ccc2c(c1)C=CC(C)N(C)C2CCOc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C24H29N3O5/c1-5-25(3)24(28)32-21-12-13-22-18(16-21)7-6-17(2)26(4)23(22)14-15-31-20-10-8-19(9-11-20)27(29)30/h6-13,16-17,23H,5,14-15H2,1-4H3
Standard InChI Key: AHKYADRRQAQSLQ-UHFFFAOYSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
SLC6A4 Tclin Serotonin transporter (12625 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 439.51 | Molecular Weight (Monoisotopic): 439.2107 | AlogP: 4.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.23 | CX LogP: 4.47 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -0.43 |
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):