| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762029
Max Phase: Preclinical
Molecular Formula: C23H28Cl2N6O
Molecular Weight: 402.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(NCc1ccco1)Nc1ccc(CCc2ccc(NC3=NCCN3)cc2)cc1
Standard InChI: InChI=1S/C23H26N6O.2ClH/c24-22(27-16-21-2-1-15-30-21)28-19-9-5-17(6-10-19)3-4-18-7-11-20(12-8-18)29-23-25-13-14-26-23;;/h1-2,5-12,15H,3-4,13-14,16H2,(H3,24,27,28)(H2,25,26,29);2*1H
Standard InChI Key: DCKFKRMLMVRADE-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor alpha-2 812 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: 402.50 | Molecular Weight (Monoisotopic): 402.2168 | AlogP: 3.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.47 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.53 | CX LogP: 3.85 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: -0.66 |
References
| 1. McMullan M,Kelly B,Mihigo HB,Keogh AP,Rodriguez F,Brocos-Mosquera I,García-Bea A,Miranda-Azpiazu P,Callado LF,Rozas I. (2021) Di-aryl guanidinium derivatives: Towards improved α2-Adrenergic affinity and antagonist activity., 209 [PMID:33139112] [10.1016/j.ejmech.2020.112947] |
Source
Source(1):