| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277608
Max Phase: Preclinical
Molecular Formula: C28H63ClN4S2
Molecular Weight: 518.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCCCCCCCCCCNCCSSCCNCCCCCCCCCCCCN
Standard InChI: InChI=1S/C28H62N4S2.ClH/c29-21-17-13-9-5-1-3-7-11-15-19-23-31-25-27-33-34-28-26-32-24-20-16-12-8-4-2-6-10-14-18-22-30;/h31-32H,1-30H2;1H
Standard InChI Key: SKYWGVVJLLZBAO-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: 518.97 | Molecular Weight (Monoisotopic): 518.4416 | AlogP: 7.27 | #Rotatable Bonds: 31 |
| Polar Surface Area: 76.10 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 10.67 | CX LogP: 6.79 | CX LogD: -3.22 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.06 | Np Likeness Score: 0.09 |
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):