| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585288
Max Phase: Preclinical
Molecular Formula: C22H20F2N6O2
Molecular Weight: 438.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ncccc1F)c1cnc(C2CN(CCc3nc4cc(F)ccc4[nH]3)C2)o1
Standard InChI: InChI=1S/C22H20F2N6O2/c23-14-3-4-16-17(8-14)29-20(28-16)5-7-30-11-13(12-30)22-27-10-19(32-22)21(31)26-9-18-15(24)2-1-6-25-18/h1-4,6,8,10,13H,5,7,9,11-12H2,(H,26,31)(H,28,29)
Standard InChI Key: FFTGCUMQTXCDIH-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: 438.44 | Molecular Weight (Monoisotopic): 438.1616 | AlogP: 2.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.48 | CX Basic pKa: 7.61 | CX LogP: 1.14 | CX LogD: 0.71 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.87 |
References
| 1. (2018) Novel Ferroportin Inhibitors, |
Source
Source(1):