| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4576379
Max Phase: Preclinical
Molecular Formula: C23H24N6OS
Molecular Weight: 432.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCCc2cccnc21)c1csc(CCNCc2nc3ccccc3[nH]2)n1
Standard InChI: InChI=1S/C23H24N6OS/c30-23(29-18-9-3-5-15-6-4-11-25-22(15)18)19-14-31-21(28-19)10-12-24-13-20-26-16-7-1-2-8-17(16)27-20/h1-2,4,6-8,11,14,18,24H,3,5,9-10,12-13H2,(H,26,27)(H,29,30)
Standard InChI Key: MPVNTBHPNLXZGH-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: 432.55 | Molecular Weight (Monoisotopic): 432.1732 | AlogP: 3.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.59 | 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: 2.77 | CX LogD: 2.16 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -1.53 |
References
| 1. (2018) Novel Ferroportin Inhibitors, |
Source
Source(1):