| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4593358
Max Phase: Preclinical
Molecular Formula: C20H22Cl3FN6OS
Molecular Weight: 410.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
Standard InChI: InChI=1S/C20H19FN6OS.3ClH/c21-13-4-3-8-23-16(13)10-24-20(28)17-12-29-19(27-17)7-9-22-11-18-25-14-5-1-2-6-15(14)26-18;;;/h1-6,8,12,22H,7,9-11H2,(H,24,28)(H,25,26);3*1H
Standard InChI Key: OJWXAZLSRZBXPX-UHFFFAOYSA-N
Associated Targets(Human)
SLC40A1 Tchem Solute carrier family 40 member 1 (725 Activities)
Associated Targets(non-human)
Mus musculus (284745 Activities)
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Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Slc40a1 Solute carrier family 40 member 1 (216 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 410.48 | Molecular Weight (Monoisotopic): 410.1325 | AlogP: 2.82 | #Rotatable Bonds: 8 |
| 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: 1.78 | CX LogD: 1.16 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -2.04 |
References
| 1. (2018) Novel Ferroportin Inhibitors, |
Source
Source(1):