| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4169509
Max Phase: Preclinical
Molecular Formula: C13H22Cl2N6O
Molecular Weight: 276.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(/C(N)=N/C(=N)N)CC1.Cl.Cl
Standard InChI: InChI=1S/C13H20N6O.2ClH/c1-20-11-5-3-2-4-10(11)18-6-8-19(9-7-18)13(16)17-12(14)15;;/h2-5H,6-9H2,1H3,(H5,14,15,16,17);2*1H
Standard InChI Key: OAMRQPMPHCAYSO-UHFFFAOYSA-N
Associated Targets(non-human)
Trace amine-associated receptor 5 41 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 276.34 | Molecular Weight (Monoisotopic): 276.1699 | AlogP: 0.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.96 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.88 | CX LogP: 0.22 | CX LogD: -2.08 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -0.92 |
References
| 1. Guariento S, Tonelli M, Espinoza S, Gerasimov AS, Gainetdinov RR, Cichero E.. (2018) Rational design, chemical synthesis and biological evaluation of novel biguanides exploring species-specificity responsiveness of TAAR1 agonists., 146 [PMID:29407948] [10.1016/j.ejmech.2018.01.059] |
Source
Source(1):