| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5173623
Max Phase: Preclinical
Molecular Formula: C21H21N3O6
Molecular Weight: 411.41
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(CCNC(C)=O)cn2C(=O)OCc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C21H21N3O6/c1-14(25)22-10-9-15-12-23(20-8-7-17(29-2)11-18(15)20)21(26)30-13-16-5-3-4-6-19(16)24(27)28/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,25)
Standard InChI Key: RHDQNEMKKDKLCX-UHFFFAOYSA-N
Associated Targets(Human)
MTNR1A Tclin Melatonin receptor 1A (2519 Activities)
MTNR1B Tclin Melatonin receptor 1B (2168 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: 411.41 | Molecular Weight (Monoisotopic): 411.1430 | AlogP: 3.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -1.05 |
References
| 1. Somalo-Barranco G, Serra C, Lyons D, Piggins HD, Jockers R, Llebaria A.. (2022) Design and Validation of the First Family of Photo-Activatable Ligands for Melatonin Receptors., 65 (16.0): [PMID:35930058] [10.1021/acs.jmedchem.2c00717] |
Source
Source(1):