| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3422334
Max Phase: Preclinical
Molecular Formula: C9H6N4S
Molecular Weight: 202.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Sc1nnc2c(n1)[nH]c1ccccc12
Standard InChI: InChI=1S/C9H6N4S/c14-9-11-8-7(12-13-9)5-3-1-2-4-6(5)10-8/h1-4H,(H2,10,11,13,14)
Standard InChI Key: RPEJKVRRTJDBSN-UHFFFAOYSA-N
Associated Targets(non-human)
Aldose reductase-related protein 1 30 Activities
Aldose reductase 4007 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 202.24 | Molecular Weight (Monoisotopic): 202.0313 | AlogP: 1.79 | #Rotatable Bonds: 0 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.60 | CX Basic pKa: 1.68 | CX LogP: 1.71 | CX LogD: 1.71 |
| Aromatic Rings: 3 | Heavy Atoms: 14 | QED Weighted: 0.55 | Np Likeness Score: -1.24 |
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):