| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790650
Max Phase: Preclinical
Molecular Formula: C15H20Cl2N8
Molecular Weight: 310.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)Nc1ccc(Cc2ccc(NC3=NCCN3)nc2)cn1
Standard InChI: InChI=1S/C15H18N8.2ClH/c16-14(17)22-12-3-1-10(8-20-12)7-11-2-4-13(21-9-11)23-15-18-5-6-19-15;;/h1-4,8-9H,5-7H2,(H4,16,17,20,22)(H2,18,19,21,23);2*1H
Standard InChI Key: LLZKIEDLBSYCNW-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: 310.37 | Molecular Weight (Monoisotopic): 310.1654 | AlogP: 0.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.64 | CX LogP: 1.10 | CX LogD: 0.57 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.42 | Np Likeness Score: -0.39 |
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):