| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3422321
Max Phase: Preclinical
Molecular Formula: C15H20N2O2
Molecular Weight: 260.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)Cc1cn(CC(=O)O)c2ccccc12
Standard InChI: InChI=1S/C15H20N2O2/c1-3-16(4-2)9-12-10-17(11-15(18)19)14-8-6-5-7-13(12)14/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,19)
Standard InChI Key: XIJNLLZHJZHOEX-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: 260.34 | Molecular Weight (Monoisotopic): 260.1525 | AlogP: 2.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 45.47 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.34 | CX Basic pKa: 9.52 | CX LogP: -0.30 | CX LogD: -0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -1.42 |
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):