| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4436342
Max Phase: Preclinical
Molecular Formula: C21H21FN6OS
Molecular Weight: 424.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ncccc1F)c1cnc(CCNCCc2nc3ccccc3[nH]2)s1
Standard InChI: InChI=1S/C21H21FN6OS/c22-14-4-3-9-24-17(14)12-26-21(29)18-13-25-20(30-18)8-11-23-10-7-19-27-15-5-1-2-6-16(15)28-19/h1-6,9,13,23H,7-8,10-12H2,(H,26,29)(H,27,28)
Standard InChI Key: GMTQYBCGIZVFSI-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: 424.51 | Molecular Weight (Monoisotopic): 424.1482 | AlogP: 2.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.59 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 9.25 | CX LogP: 1.76 | CX LogD: -0.08 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -2.01 |
References
| 1. (2018) Novel Ferroportin Inhibitors, |
Source
Source(1):