| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443815
Max Phase: Preclinical
Molecular Formula: C22H23FN6OS
Molecular Weight: 438.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(CCNCCc2nc3ccccc3[nH]2)sc1C(=O)NCc1ncccc1F
Standard InChI: InChI=1S/C22H23FN6OS/c1-14-21(22(30)26-13-18-15(23)5-4-10-25-18)31-20(27-14)9-12-24-11-8-19-28-16-6-2-3-7-17(16)29-19/h2-7,10,24H,8-9,11-13H2,1H3,(H,26,30)(H,28,29)
Standard InChI Key: UDPAPGBEJCJSML-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: 438.53 | Molecular Weight (Monoisotopic): 438.1638 | AlogP: 3.17 | #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: 12.41 | CX Basic pKa: 9.36 | CX LogP: 1.89 | CX LogD: -0.06 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -2.13 |
References
| 1. (2018) Novel Ferroportin Inhibitors, |
Source
Source(1):