ID: ALA206472
Chembl Id: CHEMBL206472
PubChem CID: 11536239
Max Phase: Preclinical
Molecular Formula: C15H20N2O2
Molecular Weight: 260.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2[nH]cc(C(C)(C)CNC(C)=O)c2c1
Standard InChI: InChI=1S/C15H20N2O2/c1-10(18)17-9-15(2,3)13-8-16-14-6-5-11(19-4)7-12(13)14/h5-8,16H,9H2,1-4H3,(H,17,18)
Standard InChI Key: OMYMGFDKAPBSGB-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 260.34 | Molecular Weight (Monoisotopic): 260.1525 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -0.40 |
| 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] |
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