| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5174929
Max Phase: Preclinical
Molecular Formula: C22H25N3O6
Molecular Weight: 427.46
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1cc(OC)c(OC)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C22H25N3O6/c1-14(26)23-8-7-15-12-24(19-6-5-17(29-2)10-18(15)19)13-16-9-21(30-3)22(31-4)11-20(16)25(27)28/h5-6,9-12H,7-8,13H2,1-4H3,(H,23,26)
Standard InChI Key: AJPOWRPZSWEQQN-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: 427.46 | Molecular Weight (Monoisotopic): 427.1743 | AlogP: 3.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.86 | 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: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.11 |
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):