ID: ALA3277611
Chembl Id: CHEMBL3277611
PubChem CID: 90679899
Max Phase: Preclinical
Molecular Formula: C20H47ClN4S2
Molecular Weight: 406.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCCCCCCCCNCCSSCCNCCCCCCCCN
Standard InChI: InChI=1S/C20H46N4S2.ClH/c21-13-9-5-1-3-7-11-15-23-17-19-25-26-20-18-24-16-12-8-4-2-6-10-14-22;/h23-24H,1-22H2;1H
Standard InChI Key: YTLATFFCJPYSIR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 406.75 | Molecular Weight (Monoisotopic): 406.3164 | AlogP: 4.15 | #Rotatable Bonds: 23 |
| Polar Surface Area: 76.10 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.67 | CX LogP: 3.23 | CX LogD: -6.78 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.15 | Np Likeness Score: 0.12 |
| 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(1):
