| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4130226
Max Phase: Preclinical
Molecular Formula: C9H11ClN4S
Molecular Weight: 206.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N#Cc1c(NC(=N)N)sc2c1CCC2
Standard InChI: InChI=1S/C9H10N4S.ClH/c10-4-6-5-2-1-3-7(5)14-8(6)13-9(11)12;/h1-3H2,(H4,11,12,13);1H
Standard InChI Key: XPAMCDVGCUOOKO-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: Small molecule | 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: 206.27 | Molecular Weight (Monoisotopic): 206.0626 | AlogP: 1.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 85.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.64 | CX LogP: 1.89 | CX LogD: 1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.48 | Np Likeness Score: -2.33 |
References
| 1. Flood A, Trujillo C, Sanchez-Sanz G, Kelly B, Muguruza C, Callado LF, Rozas I.. (2017) Thiophene/thiazole-benzene replacement on guanidine derivatives targeting α2-Adrenoceptors., 138 [PMID:28644987] [10.1016/j.ejmech.2017.06.008] |
Source
Source(1):