| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277612
Max Phase: Preclinical
Molecular Formula: C18H43ClN4S2
Molecular Weight: 378.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCCCCCNCCSSCCNCCCCCCCN
Standard InChI: InChI=1S/C18H42N4S2.ClH/c19-11-7-3-1-5-9-13-21-15-17-23-24-18-16-22-14-10-6-2-4-8-12-20;/h21-22H,1-20H2;1H
Standard InChI Key: FZLNATLYQPKMKZ-UHFFFAOYSA-N
Associated Targets(non-human)
Adrenergic receptor alpha 950 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: 378.70 | Molecular Weight (Monoisotopic): 378.2851 | AlogP: 3.37 | #Rotatable Bonds: 21 |
| Polar Surface Area: 76.10 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.67 | CX LogP: 2.34 | CX LogD: -7.67 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.18 | Np Likeness Score: 0.12 |
References
| 1. Melchiorre C, Yong MS, Benfey BG, Belleau B.. (1978) Molecular properties of the adrenergic alpha receptor. 2. Optimum covalent inhibition by two different prototypes of polyamine disulfides., 21 (11): [PMID:31477] [10.1021/jm00209a007] |
Source
Source(1):