| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4473212
Max Phase: Preclinical
Molecular Formula: C25H28N6OS
Molecular Weight: 460.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1N1CCCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
Standard InChI: InChI=1S/C25H28N6OS/c32-25(27-15-18-7-1-4-10-22(18)31-13-5-6-14-31)21-17-33-24(30-21)11-12-26-16-23-28-19-8-2-3-9-20(19)29-23/h1-4,7-10,17,26H,5-6,11-16H2,(H,27,32)(H,28,29)
Standard InChI Key: UHVHYOXGSGAEEB-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: 460.61 | Molecular Weight (Monoisotopic): 460.2045 | AlogP: 3.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 7.90 | CX LogP: 3.28 | CX LogD: 2.67 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -1.87 |
References
| 1. (2018) Novel Ferroportin Inhibitors, |
Source
Source(1):