| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800044
Max Phase: Preclinical
Molecular Formula: C21H30Cl2N6
Molecular Weight: 364.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCNC(=N)Nc1ccc(CCc2ccc(NC3=NCCN3)cc2)cc1.Cl.Cl
Standard InChI: InChI=1S/C21H28N6.2ClH/c1-2-13-23-20(22)26-18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)27-21-24-14-15-25-21;;/h5-12H,2-4,13-15H2,1H3,(H3,22,23,26)(H2,24,25,27);2*1H
Standard InChI Key: JFDIHKZOVTZKLZ-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: 364.50 | Molecular Weight (Monoisotopic): 364.2375 | AlogP: 3.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.33 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.13 | CX LogP: 3.94 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: -0.44 |
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):