| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4741294
Max Phase: Preclinical
Molecular Formula: C20H26N6O2
Molecular Weight: 382.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(Cc2ccc(OCCNC(=N)NC(=N)N)cc2C)cc1
Standard InChI: InChI=1S/C20H26N6O2/c1-13-11-18(28-10-9-24-20(23)26-19(21)22)8-5-16(13)12-15-3-6-17(7-4-15)25-14(2)27/h3-8,11H,9-10,12H2,1-2H3,(H,25,27)(H6,21,22,23,24,26)
Standard InChI Key: QFWAODNCWLHLOB-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: 382.47 | Molecular Weight (Monoisotopic): 382.2117 | AlogP: 1.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 136.11 | Molecular Species: BASE | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.45 | CX LogP: 2.31 | CX LogD: -2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.25 | Np Likeness Score: -0.73 |
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):