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ID: ALA3422332
Max Phase: Preclinical
Molecular Formula: C17H19N5O3S
Molecular Weight: 373.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)CSc1nnc2c3cc(C)ccc3n(CC(=O)O)c2n1
Standard InChI: InChI=1S/C17H19N5O3S/c1-3-6-18-13(23)9-26-17-19-16-15(20-21-17)11-7-10(2)4-5-12(11)22(16)8-14(24)25/h4-5,7H,3,6,8-9H2,1-2H3,(H,18,23)(H,24,25)
Standard InChI Key: WTAKWVADHPJMJG-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 |
|---|
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: 373.44 | Molecular Weight (Monoisotopic): 373.1209 | AlogP: 1.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.00 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 3.10 | CX LogP: 1.34 | CX LogD: -1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -2.09 |
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):