| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778444
Max Phase: Preclinical
Molecular Formula: C25H28Cl2N6O2
Molecular Weight: 442.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(NCc1ccco1)Nc1ccc(Cc2ccc(NC(=N)NCc3ccco3)cc2)cc1
Standard InChI: InChI=1S/C25H26N6O2.2ClH/c26-24(28-16-22-3-1-13-32-22)30-20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)31-25(27)29-17-23-4-2-14-33-23;;/h1-14H,15-17H2,(H3,26,28,30)(H3,27,29,31);2*1H
Standard InChI Key: DVFABJKFAXYAJC-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: 442.52 | Molecular Weight (Monoisotopic): 442.2117 | AlogP: 4.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 122.10 | Molecular Species: BASE | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.81 | CX LogP: 4.14 | CX LogD: 1.89 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.17 | Np Likeness Score: -0.55 |
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):