| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444375
Max Phase: Preclinical
Molecular Formula: C21H22N6OS
Molecular Weight: 406.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)n1
Standard InChI: InChI=1S/C21H22N6OS/c1-14-5-4-6-15(24-14)11-23-21(28)18-13-29-20(27-18)9-10-22-12-19-25-16-7-2-3-8-17(16)26-19/h2-8,13,22H,9-12H2,1H3,(H,23,28)(H,25,26)
Standard InChI Key: QIQFQMYZGDFMMC-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: 406.52 | Molecular Weight (Monoisotopic): 406.1576 | AlogP: 2.99 | #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: 1.76 | CX LogD: 1.15 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -2.10 |
References
| 1. (2018) Novel Ferroportin Inhibitors, |
Source
Source(1):