ID: ALA414405
Chembl Id: CHEMBL414405
PubChem CID: 14810789
Max Phase: Preclinical
Molecular Formula: C24H17N3O3S
Molecular Weight: 427.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1nn(Cc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c2ccccc12
Standard InChI: InChI=1S/C24H17N3O3S/c28-22(29)13-20-17-5-1-2-6-18(17)24(30)27(26-20)14-15-9-11-16(12-10-15)23-25-19-7-3-4-8-21(19)31-23/h1-12H,13-14H2,(H,28,29)
Standard InChI Key: PJXVPQIUWJKKNW-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: 427.49 | Molecular Weight (Monoisotopic): 427.0991 | AlogP: 4.35 | #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: 3.85 | CX Basic pKa: 2.03 | CX LogP: 4.74 | CX LogD: 1.60 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.68 |
| 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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