| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779373
Max Phase: Preclinical
Molecular Formula: C17H15BrN4O2S
Molecular Weight: 419.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=S)Nc1cccc(Br)c1)c1ccc2c(c1)NC(=O)CO2
Standard InChI: InChI=1S/C17H15BrN4O2S/c1-10(11-5-6-15-14(7-11)20-16(23)9-24-15)21-22-17(25)19-13-4-2-3-12(18)8-13/h2-8H,9H2,1H3,(H,20,23)(H2,19,22,25)/b21-10+
Standard InChI Key: NLCNOTRUDXVTON-UFFVCSGVSA-N
Associated Targets(Human)
AKR1B1 Tclin Aldose reductase (1404 Activities)
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: 419.30 | Molecular Weight (Monoisotopic): 418.0099 | AlogP: 3.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.13 | CX Basic pKa: 1.38 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -1.99 |
References
| 1. Ngoc Toan V,Dinh Thanh N,Minh Tri N,Thi Thu Huong N. (2020) Synthesis and biological screening of thiosemicarbazones of substituted 3-acetylcoumarins having d-glucose moiety., 30 (24): [PMID:33152379] [10.1016/j.bmcl.2020.127664] |
| 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):