| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129427
Max Phase: Preclinical
Molecular Formula: C7H12ClN3S
Molecular Weight: 169.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)NCCc1cccs1
Standard InChI: InChI=1S/C7H11N3S.ClH/c8-7(9)10-4-3-6-2-1-5-11-6;/h1-2,5H,3-4H2,(H4,8,9,10);1H
Standard InChI Key: LDUPUFQGZBXJRB-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: 169.25 | Molecular Weight (Monoisotopic): 169.0674 | AlogP: 0.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.90 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 12.44 | CX LogP: 0.97 | CX LogD: -1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.46 | Np Likeness Score: -1.76 |
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):