ID: ALA395347
Chembl Id: CHEMBL395347
PubChem CID: 4369325
Max Phase: Preclinical
Molecular Formula: C16H12BrF2NO3S
Molecular Weight: 416.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
Standard InChI: InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
Standard InChI Key: JCZUIWYXULSXSW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 416.24 | Molecular Weight (Monoisotopic): 414.9689 | AlogP: 3.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.56 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.30 | CX Basic pKa: ┄ | CX LogP: 4.04 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.57 |
| 1. Ferrari AM, Degliesposti G, Sgobba M, Rastelli G.. (2007) Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors., 15 (24): [PMID:17870536] [10.1016/j.bmc.2007.08.019] |
| 2. Maccari R, Ottanà R.. (2015) Targeting aldose reductase for the treatment of diabetes complications and inflammatory diseases: new insights and future directions., 58 (5): [PMID:25375908] [10.1021/jm500907a] |
| 3. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A.. (2020) Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus., 207 [PMID:32871344] [10.1016/j.ejmech.2020.112742] |
Source(1):
