| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3422327
Max Phase: Preclinical
Molecular Formula: C17H11N5O2
Molecular Weight: 317.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cn1c2ccccc2c2nn3c(nc4ccccc43)nc21
Standard InChI: InChI=1S/C17H11N5O2/c23-14(24)9-21-12-7-3-1-5-10(12)15-16(21)19-17-18-11-6-2-4-8-13(11)22(17)20-15/h1-8H,9H2,(H,23,24)
Standard InChI Key: FAGPFLAWTBAEEE-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: 317.31 | Molecular Weight (Monoisotopic): 317.0913 | AlogP: 2.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.31 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.13 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: -0.40 |
| Aromatic Rings: 5 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -1.22 |
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):