| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277610
Max Phase: Preclinical
Molecular Formula: C22H51ClN4S2
Molecular Weight: 434.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCCCCCCCNCCSSCCNCCCCCCCCCN
Standard InChI: InChI=1S/C22H50N4S2.ClH/c23-15-11-7-3-1-5-9-13-17-25-19-21-27-28-22-20-26-18-14-10-6-2-4-8-12-16-24;/h25-26H,1-24H2;1H
Standard InChI Key: LTUZMFLYVUWSHL-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: 434.80 | Molecular Weight (Monoisotopic): 434.3477 | AlogP: 4.93 | #Rotatable Bonds: 25 |
| 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: 4.12 | CX LogD: -5.89 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.12 | Np Likeness Score: 0.11 |
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):