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ID: ALA3422331
Max Phase: Preclinical
Molecular Formula: C22H21N5O3S
Molecular Weight: 435.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(NC(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)c(C)c1
Standard InChI: InChI=1S/C22H21N5O3S/c1-12-8-13(2)19(14(3)9-12)23-17(28)11-31-22-24-21-20(25-26-22)15-6-4-5-7-16(15)27(21)10-18(29)30/h4-9H,10-11H2,1-3H3,(H,23,28)(H,29,30)
Standard InChI Key: WALRYUOHQYMQNZ-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: 435.51 | Molecular Weight (Monoisotopic): 435.1365 | AlogP: 3.72 | #Rotatable Bonds: 6 |
| 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: 3.67 | CX Basic pKa: 2.60 | CX LogP: 3.82 | CX LogD: 0.75 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.80 |
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):