| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3422326
Max Phase: Preclinical
Molecular Formula: C13H13NO2
Molecular Weight: 215.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cn1c2c(c3ccccc31)CCC2
Standard InChI: InChI=1S/C13H13NO2/c15-13(16)8-14-11-6-2-1-4-9(11)10-5-3-7-12(10)14/h1-2,4,6H,3,5,7-8H2,(H,15,16)
Standard InChI Key: GVLJHJVOVQMKLI-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 |
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Properties
| Molecular Weight: 215.25 | Molecular Weight (Monoisotopic): 215.0946 | AlogP: 2.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.23 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.50 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -0.75 |
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):