| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799288
Max Phase: Preclinical
Molecular Formula: C16H21Cl2N7
Molecular Weight: 309.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)Nc1ccc(Cc2ccc(NC3=NCCN3)cc2)cn1
Standard InChI: InChI=1S/C16H19N7.2ClH/c17-15(18)23-14-6-3-12(10-21-14)9-11-1-4-13(5-2-11)22-16-19-7-8-20-16;;/h1-6,10H,7-9H2,(H2,19,20,22)(H4,17,18,21,23);2*1H
Standard InChI Key: YPIPHOAXIIEQKY-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: 309.38 | Molecular Weight (Monoisotopic): 309.1702 | AlogP: 1.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.18 | CX LogP: 1.72 | CX LogD: 0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.43 | Np Likeness Score: -0.57 |
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):