| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3422322
Max Phase: Preclinical
Molecular Formula: C16H22N2O2
Molecular Weight: 274.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)Cc1cn(CCC(=O)O)c2ccccc12
Standard InChI: InChI=1S/C16H22N2O2/c1-3-17(4-2)11-13-12-18(10-9-16(19)20)15-8-6-5-7-14(13)15/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20)
Standard InChI Key: KOPOTRCLDJRTFW-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 |
|---|
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: 274.36 | Molecular Weight (Monoisotopic): 274.1681 | AlogP: 2.96 | #Rotatable Bonds: 7 |
| 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: 4.29 | CX Basic pKa: 9.52 | CX LogP: -0.07 | CX LogD: -0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | 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):