| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4128107
Max Phase: Preclinical
Molecular Formula: C16H15N3O4S
Molecular Weight: 345.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2cc1-c1nn(CN2CCOCC2)c(=S)o1
Standard InChI: InChI=1S/C16H15N3O4S/c20-15-12(9-11-3-1-2-4-13(11)22-15)14-17-19(16(24)23-14)10-18-5-7-21-8-6-18/h1-4,9H,5-8,10H2
Standard InChI Key: XWLWDOSPKKGALS-UHFFFAOYSA-N
Associated Targets(non-human)
Aldose reductase 1045 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: 345.38 | Molecular Weight (Monoisotopic): 345.0783 | AlogP: 2.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.64 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.88 | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -1.68 |
References
| 1. Ibrar A, Shehzadi SA, Saeed F, Khan I.. (2018) Developing hybrid molecule therapeutics for diverse enzyme inhibitory action: Active role of coumarin-based structural leads in drug discovery., 26 (13): [PMID:30017112] [10.1016/j.bmc.2018.05.042] |
Source
Source(1):