| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798553
Max Phase: Preclinical
Molecular Formula: C21H25Cl2N7O
Molecular Weight: 389.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(NCc1ccco1)Nc1ccc(Cc2ccc(NC3=NCCN3)cc2)cn1
Standard InChI: InChI=1S/C21H23N7O.2ClH/c22-20(26-14-18-2-1-11-29-18)28-19-8-5-16(13-25-19)12-15-3-6-17(7-4-15)27-21-23-9-10-24-21;;/h1-8,11,13H,9-10,12,14H2,(H2,23,24,27)(H3,22,25,26,28);2*1H
Standard InChI Key: XPVNHYUPNHWQQZ-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: 389.46 | Molecular Weight (Monoisotopic): 389.1964 | AlogP: 2.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.01 | CX LogP: 2.78 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: -0.87 |
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):