| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793347
Max Phase: Preclinical
Molecular Formula: C14H11NO3S
Molecular Weight: 273.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc(O)cc1)c1cc2ccccc2[nH]1
Standard InChI: InChI=1S/C14H11NO3S/c16-11-5-7-12(8-6-11)19(17,18)14-9-10-3-1-2-4-13(10)15-14/h1-9,15-16H
Standard InChI Key: VABRRJUACOGIJQ-UHFFFAOYSA-N
Associated Targets(non-human)
Aldose reductase 4007 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: 273.31 | Molecular Weight (Monoisotopic): 273.0460 | AlogP: 2.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.66 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -0.44 |
References
| 1. Koutsopoulos K,Lavrentaki V,Antoniou I,Kousaxidis A,Lefkopoulou M,Tsantili-Kakoulidou A,Kovacikova L,Stefek M,Nicolaou I. (2020) Design synthesis and evaluation of novel aldose reductase inhibitors: The case of indolyl-sulfonyl-phenols., 28 (15): [PMID:32631572] [10.1016/j.bmc.2020.115575] |
Source
Source(1):