| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3422325
Max Phase: Preclinical
Molecular Formula: C14H16N2O3
Molecular Weight: 260.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cn1cc(N2CCOCC2)c2ccccc21
Standard InChI: InChI=1S/C14H16N2O3/c17-14(18)10-16-9-13(15-5-7-19-8-6-15)11-3-1-2-4-12(11)16/h1-4,9H,5-8,10H2,(H,17,18)
Standard InChI Key: BZHPIXXXMFIULY-UHFFFAOYSA-N
Associated Targets(non-human)
Aldose reductase 4007 Activities
Aldose reductase-related protein 1 30 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 |
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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: 260.29 | Molecular Weight (Monoisotopic): 260.1161 | AlogP: 1.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.70 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.38 | CX Basic pKa: | CX LogP: 1.66 | CX LogD: -1.24 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.91 | Np Likeness Score: -1.31 |
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):