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ID: ALA3422333
Max Phase: Preclinical
Molecular Formula: C11H8N4O2S
Molecular Weight: 260.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CSc1nnc2c(n1)[nH]c1ccccc12
Standard InChI: InChI=1S/C11H8N4O2S/c16-8(17)5-18-11-13-10-9(14-15-11)6-3-1-2-4-7(6)12-10/h1-4H,5H2,(H,16,17)(H,12,13,15)
Standard InChI Key: FOTWYBLOBBPUIH-UHFFFAOYSA-N
Associated Targets(non-human)
Aldose reductase-related protein 1 30 Activities
Aldose reductase 4007 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 260.28 | Molecular Weight (Monoisotopic): 260.0368 | AlogP: 1.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.76 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.79 | CX Basic pKa: 2.77 | CX LogP: 1.08 | CX LogD: -1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: -1.49 |
References
| 1. Stefek M, Soltesova Prnova M, Majekova M, Rechlin C, Heine A, Klebe G.. (2015) Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold., 58 (6): [PMID:25695864] [10.1021/jm5015814] |
Source
Source(1):