| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795780
Max Phase: Preclinical
Molecular Formula: C18H26Cl2N8
Molecular Weight: 352.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCNC(=N)Nc1ccc(Cc2ccc(NC3=NCCN3)nc2)cn1.Cl.Cl
Standard InChI: InChI=1S/C18H24N8.2ClH/c1-2-7-20-17(19)25-15-5-3-13(11-23-15)10-14-4-6-16(24-12-14)26-18-21-8-9-22-18;;/h3-6,11-12H,2,7-10H2,1H3,(H3,19,20,23,25)(H2,21,22,24,26);2*1H
Standard InChI Key: ZJOXBMVTWFUVPP-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: 352.45 | Molecular Weight (Monoisotopic): 352.2124 | AlogP: 1.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.11 | 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: 7.93 | CX LogP: 2.25 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -0.51 |
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):