ID: ALA277928
Chembl Id: CHEMBL277928
PubChem CID: 14810776
Max Phase: Preclinical
Molecular Formula: C21H19N3O3S
Molecular Weight: 393.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1ccc2c(=O)n(Cc3nc4ccccc4s3)nc(CC(=O)O)c2c1
Standard InChI: InChI=1S/C21H19N3O3S/c1-12(2)13-7-8-14-15(9-13)17(10-20(25)26)23-24(21(14)27)11-19-22-16-5-3-4-6-18(16)28-19/h3-9,12H,10-11H2,1-2H3,(H,25,26)
Standard InChI Key: FMNLOYUWJUCGTM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 393.47 | Molecular Weight (Monoisotopic): 393.1147 | AlogP: 3.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.08 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.25 | CX Basic pKa: 2.52 | CX LogP: 3.98 | CX LogD: 1.12 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.55 |
| 1. Mylari BL, Larson ER, Beyer TA, Zembrowski WJ, Aldinger CE, Dee MF, Siegel TW, Singleton DH.. (1991) Novel, potent aldose reductase inhibitors: 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl] methyl]-1-phthalazineacetic acid (zopolrestat) and congeners., 34 (1): [PMID:1899452] [10.1021/jm00105a018] |
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