| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1230062
Max Phase: Preclinical
Molecular Formula: C16H12BrClFNO4
Molecular Weight: 416.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
Standard InChI: InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
Standard InChI Key: ZLIGBZRXAQNUFO-UHFFFAOYSA-N
Associated Targets(Human)
AKR1B1 Tclin Aldose reductase (1404 Activities)
Molecule Features
| 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 |
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: 416.63 | Molecular Weight (Monoisotopic): 414.9622 | AlogP: 3.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.97 | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.87 |
References
| 1. Johnson TW, Gallego RA, Edwards MP.. (2018) Lipophilic Efficiency as an Important Metric in Drug Design., 61 (15): [PMID:29589935] [10.1021/acs.jmedchem.8b00077] |
| 2. 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
Source(1):