| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794080
Max Phase: Preclinical
Molecular Formula: C23H32N2O
Molecular Weight: 352.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(C(C)=O)c1ccc(Cc2ccc(CCN)cc2C)cc1C(C)C
Standard InChI: InChI=1S/C23H32N2O/c1-6-25(18(5)26)23-10-8-20(15-22(23)16(2)3)14-21-9-7-19(11-12-24)13-17(21)4/h7-10,13,15-16H,6,11-12,14,24H2,1-5H3
Standard InChI Key: CEKSPEFUSOTCAC-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: 352.52 | Molecular Weight (Monoisotopic): 352.2515 | AlogP: 4.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.33 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.81 | CX LogP: 4.70 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.41 |
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):