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ID: ALA210147
Max Phase: Preclinical
Molecular Formula: C14H18N2O2
Molecular Weight: 246.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Beta-Methylmelatonin
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc2[nH]cc(C(C)CNC(C)=O)c2c1
Standard InChI: InChI=1S/C14H18N2O2/c1-9(7-15-10(2)17)13-8-16-14-5-4-11(18-3)6-12(13)14/h4-6,8-9,16H,7H2,1-3H3,(H,15,17)
Standard InChI Key: CKJPQNIMWAHOBV-UHFFFAOYSA-N
Associated Targets(Human)
MTNR1A Tclin Melatonin receptor 1A (2519 Activities)
MTNR1B Tclin Melatonin receptor 1B (2168 Activities)
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MTNR1A Tclin Melatonin receptor (989 Activities)
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Associated Targets(non-human)
Melanophore (216 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 246.31 | Molecular Weight (Monoisotopic): 246.1368 | AlogP: 2.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.51 | CX LogD: 1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.39 |
References
| 1. Tsotinis A, Vlachou M, Papahatjis DP, Calogeropoulou T, Nikas SP, Garratt PJ, Piccio V, Vonhoff S, Davidson K, Teh MT, Sugden D.. (2006) Mapping the melatonin receptor. 7. Subtype selective ligands based on beta-substituted N-acyl-5-methoxytryptamines and beta-substituted N-acyl-5-methoxy-1-methyltryptamines., 49 (12): [PMID:16759094] [10.1021/jm0512544] |
Source
Source(1):