| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764889
Max Phase: Preclinical
Molecular Formula: C17H20N2O2
Molecular Weight: 284.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(Cc2ccc(OCCN)cc2)cc1
Standard InChI: InChI=1S/C17H20N2O2/c1-13(20)19-16-6-2-14(3-7-16)12-15-4-8-17(9-5-15)21-11-10-18/h2-9H,10-12,18H2,1H3,(H,19,20)
Standard InChI Key: LQCASEYQSQNHJK-UHFFFAOYSA-N
Associated Targets(non-human)
Trace amine-associated receptor 1 1619 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 284.36 | Molecular Weight (Monoisotopic): 284.1525 | AlogP: 2.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.35 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 2.35 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -0.64 |
References
| 1. Chiellini G,Nesi G,Sestito S,Chiarugi S,Runfola M,Espinoza S,Sabatini M,Bellusci L,Laurino A,Cichero E,Gainetdinov RR,Fossa P,Raimondi L,Zucchi R,Rapposelli S. (2016) Hit-to-Lead Optimization of Mouse Trace Amine Associated Receptor 1 (mTAAR1) Agonists with a Diphenylmethane-Scaffold: Design, Synthesis, and Biological Study., 59 (21.0): [PMID:27731647] [10.1021/acs.jmedchem.6b01092] |
Source
Source(1):