| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759811
Max Phase: Preclinical
Molecular Formula: C19H28Cl2N6O2
Molecular Weight: 370.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(NCCO)Nc1ccc(Cc2ccc(NC(=N)NCCO)cc2)cc1
Standard InChI: InChI=1S/C19H26N6O2.2ClH/c20-18(22-9-11-26)24-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)25-19(21)23-10-12-27;;/h1-8,26-27H,9-13H2,(H3,20,22,24)(H3,21,23,25);2*1H
Standard InChI Key: JUWKWLLQWHWVJJ-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: 370.46 | Molecular Weight (Monoisotopic): 370.2117 | AlogP: 1.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 136.28 | Molecular Species: BASE | HBA: 4 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.87 | CX LogP: 1.19 | CX LogD: -1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.26 | Np Likeness Score: -0.17 |
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):