| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778053
Max Phase: Preclinical
Molecular Formula: C17H22N2O
Molecular Weight: 270.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCCN)cc(C)c1Cc1ccc(N)cc1
Standard InChI: InChI=1S/C17H22N2O/c1-12-9-16(20-8-7-18)10-13(2)17(12)11-14-3-5-15(19)6-4-14/h3-6,9-10H,7-8,11,18-19H2,1-2H3
Standard InChI Key: OGAAIXJYFARWPV-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: 270.38 | Molecular Weight (Monoisotopic): 270.1732 | AlogP: 2.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.27 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 3.31 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.05 |
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):