| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3422328
Max Phase: Preclinical
Molecular Formula: C12H9N3O3
Molecular Weight: 243.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cn1c2ccccc2c2cn[nH]c(=O)c21
Standard InChI: InChI=1S/C12H9N3O3/c16-10(17)6-15-9-4-2-1-3-7(9)8-5-13-14-12(18)11(8)15/h1-5H,6H2,(H,14,18)(H,16,17)
Standard InChI Key: VAAXLPNACMITIK-UHFFFAOYSA-N
Associated Targets(non-human)
Aldose reductase 4007 Activities
Aldose reductase-related protein 1 30 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: 243.22 | Molecular Weight (Monoisotopic): 243.0644 | AlogP: 0.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.98 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: | CX LogP: 0.71 | CX LogD: -2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: -1.34 |
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):