| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4455884
Max Phase: Preclinical
Molecular Formula: C19H19N5OS2
Molecular Weight: 397.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccs1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
Standard InChI: InChI=1S/C19H19N5OS2/c25-19(21-10-13-4-3-9-26-13)16-12-27-18(24-16)7-8-20-11-17-22-14-5-1-2-6-15(14)23-17/h1-6,9,12,20H,7-8,10-11H2,(H,21,25)(H,22,23)
Standard InChI Key: SBDWEFWBEATLNK-UHFFFAOYSA-N
Associated Targets(Human)
SLC40A1 Tchem Solute carrier family 40 member 1 (725 Activities)
Associated Targets(non-human)
Slc40a1 Solute carrier family 40 member 1 (216 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 397.53 | Molecular Weight (Monoisotopic): 397.1031 | AlogP: 3.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 7.90 | CX LogP: 2.68 | CX LogD: 2.07 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -2.36 |
References
| 1. (2018) Novel Ferroportin Inhibitors, |
Source
Source(1):