| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763482
Max Phase: Preclinical
Molecular Formula: C18H24N6O
Molecular Weight: 340.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCCNC(=N)NC(=N)N)ccc1Cc1ccc(N)cc1
Standard InChI: InChI=1S/C18H24N6O/c1-12-10-16(25-9-8-23-18(22)24-17(20)21)7-4-14(12)11-13-2-5-15(19)6-3-13/h2-7,10H,8-9,11,19H2,1H3,(H6,20,21,22,23,24)
Standard InChI Key: LCCWQAJGOLLZFG-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: 340.43 | Molecular Weight (Monoisotopic): 340.2012 | AlogP: 1.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.03 | Molecular Species: BASE | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.45 | CX LogP: 2.24 | CX LogD: -2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.21 | Np Likeness Score: -0.40 |
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):