| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277605
Max Phase: Preclinical
Molecular Formula: C32H55ClN4S2
Molecular Weight: 558.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.c1ccc(CNCCCCCCCNCCSSCCNCCCCCCCNCc2ccccc2)cc1
Standard InChI: InChI=1S/C32H54N4S2.ClH/c1(5-15-23-35-29-31-17-9-7-10-18-31)3-13-21-33-25-27-37-38-28-26-34-22-14-4-2-6-16-24-36-30-32-19-11-8-12-20-32;/h7-12,17-20,33-36H,1-6,13-16,21-30H2;1H
Standard InChI Key: VGXQEDFDHOFTJI-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: 558.95 | Molecular Weight (Monoisotopic): 558.3790 | AlogP: 7.03 | #Rotatable Bonds: 27 |
| Polar Surface Area: 48.12 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.37 | CX LogP: 6.65 | CX LogD: -2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.07 | Np Likeness Score: -0.19 |
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):