| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764564
Max Phase: Preclinical
Molecular Formula: C10H16N4
Molecular Weight: 192.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)NC1C=C2CCCCC2=CN1
Standard InChI: InChI=1S/C10H16N4/c11-10(12)14-9-5-7-3-1-2-4-8(7)6-13-9/h5-6,9,13H,1-4H2,(H4,11,12,14)
Standard InChI Key: CDQCFGYTKJPHKT-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: 192.27 | Molecular Weight (Monoisotopic): 192.1375 | AlogP: 0.78 | #Rotatable Bonds: 1 |
| Polar Surface Area: 73.93 | Molecular Species: BASE | HBA: 2 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.57 | CX LogP: 0.57 | CX LogD: -1.84 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.37 | Np Likeness Score: 0.48 |
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):